Consensus flow list

Identity

Type
Neutral molecule
CAS
8000-41-7
EC
232-268-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Reaction Mass Of Α,α-4-trimethyl-(1s)-3-cyclohexene-1-methanol And Α,α-4-trimethyl-(1r)-3-cyclohexene-1-methanol And 1-methyl-4-(1-methylethylidene)-cyclohexanol /n

This substance carries 4 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

5

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NGVQETRGDCKEAH-UHFFFAOYSA-N, WUOACPNHFRMFPN-UHFFFAOYSA-N, YHBMRMXDATWKHX-NRYJBHHQSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/3C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3, InChI=1S/4C10H18O/c2*1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;9,11H,1,4-7H2,2-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3/t9-;;;/m1.../s1, InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Isomeric SMILES string chemrof:isomeric_smiles_string CC1=CC[C@H](CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O.CC(C)(C1CCC(=C)CC1)O
IUPAC name chemrof:IUPAC_name 2-(4-methyl-1-cyclohex-3-enyl)-2-propanol, 2-(4-methyl-1-cyclohex-3-enyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol, 2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidenecyclohexan-1-ol;1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol, 2-[(1S)-4-methyl-1-cyclohex-3-enyl]-2-propanol;2-(4-methylenecyclohexyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol, 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylidenecyclohexyl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol, 2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylidenecyclohexyl)propan-2-ol;1-methyl-4-propan-2-ylidenecyclohexan-1-ol;1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol, 4-isopropenyl-1-methyl-cyclohexanol;4-isopropylidene-1-methyl-cyclohexanol;2-(4-methylcyclohex-3-en-1-yl)propan-2-ol, 4-isopropenyl-1-methyl-cyclohexanol;4-isopropylidene-1-methyl-cyclohexanol;2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylenecyclohexyl)propan-2-ol
Molecular formula chemrof:molecular_formula C10H18O, C30H54O3, C40H72O4
SMILES string chemrof:smiles_string CC1=CCC(CC1)C(C)(C)O, CC1=CCC(CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O, C=C(C)C1CCC(C)(O)CC1.C=C1CCC(C(C)(C)O)CC1.CC(C)=C1CCC(C)(O)CC1.CC1=CCC(C(C)(C)O)CC1

Known URLs

29

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=8000-41-7 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:22469 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.437 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.029.335 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.065.714 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.207.229 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.255.201 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5026625 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB15956 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=21449 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=403665 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL449810 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/alpha-terpineol enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/21334LVV8W enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2906.19.30.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.984E enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J76.425F enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/C16772 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=134780 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=140538 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C77448 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C80944 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/137699439 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/154582021 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/17100 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1368180 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27109437 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q72509604 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Terpineol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ce3b28e7-0757-421a-b4d9-9a75215ac7f7 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
2b87415d-895d-42ae-85ac-811442b4a86d Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
0cf535f8-30e7-42e1-ad1f-d816e850c6bc Environmental → Air → Indoor EF 3.1 kg 4
68b59745-03a0-4018-a8f8-e22de89f85c7 Environmental → Air → Long-term EF 3.1 kg 0
3c54170c-52f2-46f9-ae47-ada069f700e3 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
1b2fa30b-3548-4f47-a7ad-d94e71ff7311 Environmental → Air → Unknown EF 3.1 kg 4
db5263e5-a70f-4ed0-bc5b-7ab1e67716ed Environmental → Ground → Agricultural EF 3.1 kg 4
907328df-a441-47bd-ad40-961f1dd9d761 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d4915a6f-f6a6-4365-a245-087d693e3b70 Environmental → Ground → Unknown EF 3.1 kg 4
f6060c7a-5703-4425-9dc5-85d7590665c2 Environmental → Water → Long-term EF 3.1 kg 0
0f79b794-a682-44a8-952a-7d0be8a89ad2 Environmental → Water → Ocean EF 3.1 kg 4
5d59cb55-8232-40e2-94d2-cece48b8f537 Environmental → Water → Surface water EF 3.1 kg 4
da434f36-d14d-41ce-8ab0-d07d8be37a4f Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-25b3ad831f44debe",
  "prefLabel": [
    {
      "@value": "Reaction Mass Of Α,α-4-trimethyl-(1s)-3-cyclohexene-1-methanol And Α,α-4-trimethyl-(1r)-3-cyclohexene-1-methanol And 1-methyl-4-(1-methylethylidene)-cyclohexanol /n",
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  ],
  "altLabel": [
    {
      "@value": "Alpha Jax",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "RCI-YS 0130",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Terpineol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=8000-41-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Terpineol C",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=8000-41-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Terpineol LW",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=8000-41-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H18O",
        "C30H54O3",
        "C40H72O4"
      ],
      "attested_by": {
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        "C30H54O3": [
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        ],
        "C40H72O4": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "CC1=CCC(CC1)C(C)(C)O"
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "NGVQETRGDCKEAH-UHFFFAOYSA-N",
        "WUOACPNHFRMFPN-UHFFFAOYSA-N",
        "YHBMRMXDATWKHX-NRYJBHHQSA-N"
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        "YHBMRMXDATWKHX-NRYJBHHQSA-N": [
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        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
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          "prov:hadPrimarySource": [
            "CC1=CCC(CC1)C(C)(C)O"
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        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CC1=CCC(CC1)C(C)(C)O",
        "CC1=CCC(CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O",
        "C=C(C)C1CCC(C)(O)CC1.C=C1CCC(C(C)(C)O)CC1.CC(C)=C1CCC(C)(O)CC1.CC1=CCC(C(C)(C)O)CC1"
      ],
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        "CC1=CCC(CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O.CC(C)(C1CCC(=C)CC1)O": [
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        "CC1=CC[C@H](CC1)C(C)(C)O.CC(=C1CCC(CC1)(C)O)C.CC(=C)C1CCC(CC1)(C)O.CC(C)(C1CCC(=C)CC1)O": [
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      },
      "rdfs:label": "SMILES",
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          ],
          "prov:wasDerivedFrom": "smiles_string.stereochemistry_removed"
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/3C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3",
        "InChI=1S/4C10H18O/c2*1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;9,11H,1,4-7H2,2-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3/t9-;;;/m1.../s1",
        "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3"
      ],
      "attested_by": {
        "InChI=1S/3C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3": [
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        ],
        "InChI=1S/4C10H18O/c2*1-8-4-6-9(7-5-8)10(2,3)11;2*1-8(2)9-4-6-10(3,11)7-5-9/h4,9,11H,5-7H2,1-3H3;9,11H,1,4-7H2,2-3H3;11H,4-7H2,1-3H3;9,11H,1,4-7H2,2-3H3/t9-;;;/m1.../s1": [
          "enrich_references.pubchem_semantic"
        ],
        "InChI=1S/C10H18O/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3": [
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      },
      "rdfs:label": "InChI",
      "provenance": [
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      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "2-(4-methyl-1-cyclohex-3-enyl)-2-propanol",
        "2-(4-methyl-1-cyclohex-3-enyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol",
        "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol",
        "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol",
        "2-(4-methylcyclohex-3-en-1-yl)propan-2-ol;1-methyl-4-propan-2-ylidenecyclohexan-1-ol;1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol",
        "2-[(1S)-4-methyl-1-cyclohex-3-enyl]-2-propanol;2-(4-methylenecyclohexyl)-2-propanol;1-methyl-4-(1-methylethenyl)-1-cyclohexanol;1-methyl-4-propan-2-ylidene-1-cyclohexanol",
        "2-[(1S)-4-methylcyclohex-3-en-1-yl]propan-2-ol;2-(4-methylidenecyclohexyl)propan-2-ol;1-methyl-4-propan-2-ylidene-cyclohexan-1-ol;1-methyl-4-prop-1-en-2-yl-cyclohexan-1-ol",
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