Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol
fo-12f7faa94458a409
Identity
- Type
- Molecular complex
- CAS
- 68855-18-5
- EC
- 272-469-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 53 across every transformer
Structure
Alternative labels
1- Truprotect Sun
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | VRYUGRNJSPQWJC-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 2,2-dimethylpropane-1,3-diol;enanthic acid, 2,2-dimethylpropane-1,3-diol;heptanoic acid |
| Molecular formula chemrof:molecular_formula | C12H26O4 |
| Molecular mass chemrof:molecular_mass | 234.336 |
| Monoisotopic mass chemrof:monoisotopic_mass | 234.183109 |
| SMILES string chemrof:smiles_string | CCCCCCC(=O)O.CC(C)(CO)CO |
Known URLs
3Where 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=68855-18-5 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.065.862 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/111656 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| b080246e-7cf0-41d5-9b18-5d852e9cc6c7 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 4 |
| 81fcfa8b-fc54-4443-8c1c-6c4272dbab07 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 4 |
| bd16f542-19f9-4bdc-8190-4ae3fc43cf81 | Environmental → Air → Indoor | EF 3.1 | kg | 4 |
| 1e470330-61f3-4572-b055-257c789938a7 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 44bf4f29-664c-43fa-ba35-6bda53f419d4 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 4 |
| f42715f3-96f3-407d-8593-e5505640ad31 | Environmental → Air → Unknown | EF 3.1 | kg | 4 |
| 1c43a1df-9025-48e1-82a8-8b7ffe8c75a4 | Environmental → Ground → Agricultural | EF 3.1 | kg | 4 |
| 5ee7ffdf-2d39-4e25-bb52-1d0b38464e13 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 4 |
| f4d2c948-3708-4ea0-9c9d-3972b187c428 | Environmental → Ground → Unknown | EF 3.1 | kg | 4 |
| d2a6a36c-6709-4abb-a78e-18a440dfbd9b | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 2232b6d3-e0a0-4e41-b809-ddc07ac459bb | Environmental → Water → Ocean | EF 3.1 | kg | 4 |
| 23f1523f-599c-4172-aeb6-7098a70358b0 | Environmental → Water → Surface water | EF 3.1 | kg | 4 |
| 42ca8924-7eae-40a3-bd01-277b9b708753 | Environmental → Water → Unknown | EF 3.1 | kg | 4 |
History
Everything that changed this substance (53 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-12f7faa94458a409",
"prefLabel": [
{
"@value": "Heptanoic Acid, Ester With 2,2-dimethyl-1,3-propanediol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "Truprotect Sun",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CAS:68855-18-5",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C12H26O4"
],
"attested_by": {
"C12H26O4": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"VRYUGRNJSPQWJC-UHFFFAOYSA-N"
],
"attested_by": {
"VRYUGRNJSPQWJC-UHFFFAOYSA-N": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"@value": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
],
"attested_by": {
"CCCCCCC(=O)O.CC(C)(CO)CO": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "SMILES",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656"
],
"prov:wasDerivedFrom": "pubchem.props.SMILES"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
}
]
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"@value": [
"InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3"
],
"attested_by": {
"InChI=1S/C7H14O2.C5H12O2/c1-2-3-4-5-6-7(8)9;1-5(2,3-6)4-7/h2-6H2,1H3,(H,8,9);6-7H,3-4H2,1-2H3": [
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChI",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656"
],
"prov:wasDerivedFrom": "pubchem.props.InChI"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
}
]
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"@value": [
"2,2-dimethylpropane-1,3-diol;enanthic acid",
"2,2-dimethylpropane-1,3-diol;heptanoic acid"
],
"attested_by": {
"2,2-dimethylpropane-1,3-diol;enanthic acid": [
"enrich_references.pubchem_semantic"
],
"2,2-dimethylpropane-1,3-diol;heptanoic acid": [
"enrich_references.pubchem_semantic"
]
},
"rdfs:label": "IUPAC name",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656"
],
"prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
}
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"rdfs:label": "Molecular mass",
"@value": [
234.336
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
}
],
"attested_by": {
"234.336": [
"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": [
234.183109
],
"provenance": [
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CCCCCCC(=O)O.CC(C)(CO)CO"
]
}
],
"attested_by": {
"234.183109": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
}
},
"references": [
{
"@id": "https://chem.echa.europa.eu/100.065.862",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656;CAS:68855-18-5"
],
"prov:wasDerivedFrom": "pubchem.identifiers[68855-18-5]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=68855-18-5",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"68855-18-5"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/111656",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"CID:111656;CAS:68855-18-5"
],
"prov:wasDerivedFrom": "pubchem.by_cas[68855-18-5]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "1c43a1df-9025-48e1-82a8-8b7ffe8c75a4",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "multi_component_neutral",
"reason": "",
"types": [
"https://w3id.org/chemrof/MolecularComplex"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "brightway-flows",
"prov:wasDerivedFrom": "semantic_typing.rule.multi_component_neutral"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"68855-18-5"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=68855-18-5"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"272-469-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=272-469-1"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "brightway-flows",
"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/MolecularComplex"
]
}Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works