Basic information
- Standard SMILES
CCCCCCCCCCCCCCC(=O)CCC(=O)O- InChIKey
NARNRJNUUFXXBI-UHFFFAOYSA-N- Molecular formula
- C18H34O3
- Average molar mass
- 298.5 g/mol
- Monoisotopic mass
- 298.25079495
Overview
4-keto stearic acid is a long-chain fatty acid.
Names & identifiers
- Preferred name
- 4-Oxooctadecanoic acid
- IUPAC
- 4-oxooctadecanoic acid
- English name
- 4-Ketostearic acid
- Molecular formula
- C18H34O3
- Molecular weight
- 298.46
Names & synonyms
4-Oxooctadecanoic acid16694-30-7Stearic acid, 4-oxo-DTXSID10168206RefChem:1071366DTXCID8090697Octadecanoic acid, 4-oxo-(7CI,8CI,9CI)4-Ketostearic acid4-keto stearic acidOctadecanoic acid, 4-oxo-4-oxo-octadecanoic acidFF7M4A94KY
Show more names
BRN 1712856Octadecanoic acid, 4-oxo- (7CI,8CI,9CI)Octadecanoic acid, 4-oxoUNII-FF7M4A94KY4-03-00-01687 (Beilstein Handbook Reference)SCHEMBL337368CHEMBL5080946CHEBI:179236
Database identifiers
- CAS
16694-30-7- PubChem CID
- 85547
- DTXSID
DTXSID10168206- ChEMBL
CHEMBL5080946- ChEBI
CHEBI:179236- UNII
- FF7M4A94KY
- Nikkaji
- J49.491G
Properties
Computed structural properties
- XLogP
- 6.2
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 16
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 261
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Octadecanoids [FA02] -> Other Octadecanoids [FA0200]
Physicochemical properties
- Melting point
- 97 °C · 97°C
- Boiling point
- 379.87 °C · 379.87°C (rough estimate)
- Density
- 1.0394 · 1.0394 (rough estimate)
- refractive index
- 1.42 · 1.4200 (estimate)
- FDA UNII
- 7 M4A94KY · FF7M4A94KY
Chemistry & industry
Suppliers3 total
杭州杰恒化工有限公司0571-87396432 · [email protected]
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
Additional notes
DefinitionChEBI: 4-keto stearic acid is a long-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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