3-methoxy-3-methylbutyl Acetate

1-Acetoxy-3-methoxy-3-methylbutane
1-Butanol, 3-methoxy-3-methyl-, 1-acetate
1-Butanol, 3-methoxy-3-methyl-, acetate
3-Methoxy-3-methyl-1-butanol acetate
3-Methoxy-3-methyl-1-butyl acetate
3-Methyl-3-methoxy-1-butyl acetate
3-Methyl-3-methoxybutyl acetate
Solfit AC

Property	Value
InChI2D key string chemrof:inchi2d_key_string	RYNQKSJRFHJZTK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3
IUPAC name chemrof:IUPAC_name	3-methoxy-3-methylbutyl Acetate
Molecular formula chemrof:molecular_formula	C8H16O3
Molecular mass chemrof:molecular_mass	160.213
Monoisotopic mass chemrof:monoisotopic_mass	160.109944
SMILES string chemrof:smiles_string	COC(C)(C)CCOC(C)=O

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource	URL	Recorded by
CAS Common Chemistry	https://commonchemistry.cas.org/detail?cas_rn=103429-90-9	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.148.874	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID30145852	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QHL9392RSY	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.267C	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/62308	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q63399468	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
35444392-62ab-47e0-b039-b3641f5be9a8	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
30c20da4-e6ee-4d2e-bf7c-aba704e5ada6	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
7c09fdf7-31ae-4d30-aefb-7c9741482bc1	Environmental → Air → Indoor	EF 3.1	kg	2
e3094eaf-de68-4d6c-aacd-2ddfcfd73bab	Environmental → Air → Long-term	EF 3.1	kg	0
2b68758e-c056-4469-9eb0-a005be0d1c7e	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
49ff9965-cf98-4ae9-878c-8873c21d3c7b	Environmental → Air → Unknown	EF 3.1	kg	2
d842459c-4726-462e-a09e-cf48fb4be7a2	Environmental → Ground → Agricultural	EF 3.1	kg	2
24fe77f8-fe68-4497-a2d4-cc9d39798172	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
235f33a9-12b9-42df-9eea-7a1d18ff6726	Environmental → Ground → Unknown	EF 3.1	kg	2
c17ee430-a16a-4240-ae06-c8ff45054c54	Environmental → Water → Long-term	EF 3.1	kg	0
a90b99cd-59ca-4d59-aee2-641380dc8fc8	Environmental → Water → Ocean	EF 3.1	kg	2
b5316445-3792-4e52-9987-bf7c1a7c8501	Environmental → Water → Surface water	EF 3.1	kg	2
7eb8ce46-3208-4be7-b11c-fc3efadbbd3d	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-822914f0867ef8d1",
  "prefLabel": [
    {
      "@value": "3-methoxy-3-methylbutyl Acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Acetoxy-3-methoxy-3-methylbutane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Butanol, 3-methoxy-3-methyl-, 1-acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1-Butanol, 3-methoxy-3-methyl-, acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-3-methyl-1-butanol acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methoxy-3-methyl-1-butyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-3-methoxy-1-butyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Methyl-3-methoxybutyl acetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Solfit AC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:103429-90-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H16O3"
      ],
      "attested_by": {
        "C8H16O3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:62308"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(C)(C)CCOC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "RYNQKSJRFHJZTK-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "RYNQKSJRFHJZTK-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:62308"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(C)(C)CCOC(C)=O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "COC(C)(C)CCOC(C)=O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-methoxy-3-methylbutyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(C)(C)CCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "COC(C)(C)CCOC(C)=O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "3-methoxy-3-methylbutyl Acetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(C)(C)CCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C8H16O3/c1-7(9)11-6-5-8(2,3)10-4/h5-6H2,1-4H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "3-methoxy-3-methylbutyl Acetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "3-methoxy-3-methylbutyl Acetate"
        ]
      },
      "attested_by": {
        "3-methoxy-3-methylbutyl Acetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        160.213
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)(C)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(C)(C)CCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "160.213": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
        160.109944
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)OCCC(C)(C)OC"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "COC(C)(C)CCOC(C)=O"
          ]
        }
      ],
      "attested_by": {
        "160.109944": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.267C",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[103429-90-9]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.148.874",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[103429-90-9]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[103429-90-9]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID30145852",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[103429-90-9]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QHL9392RSY",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[103429-90-9]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/62308",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[103429-90-9]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q63399468",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:62308;CAS:103429-90-9"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[103429-90-9]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "235f33a9-12b9-42df-9eea-7a1d18ff6726",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "103429-90-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=103429-90-9"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "700-408-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-408-5"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

3-methoxy-3-methylbutyl Acetate

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard