Basic information
- CAS
4316-44-3- Standard SMILES
CCCCC(=O)CCC(=O)O- InChIKey
RITBMTJPNSJVHF-UHFFFAOYSA-N- Molecular formula
- C8H14O3
- Average molar mass
- 158.19 g/mol
- Monoisotopic mass
- 158.0942943
Overview
4-keto-n-caprylic acid is an oxo carboxylic acid.
Names & identifiers
- Preferred name
- 4-Oxooctanoic acid
- IUPAC
- 4-oxooctanoic acid
- English name
- 4-OXOOCTANOIC ACID
- Molecular formula
- C8H14O3
- Molecular weight
- 158.2
Names & synonyms
4-oxooctanoic acid4316-44-3AYH7Z2RU9Rgamma-Oxocaprylic acidNSC-131618RefChem:1071367Octanoic acid, 4-oxo-4-keto-n-caprylic acid4-oxo-octanoic acidMFCD005206814-Ketocaprylic acid4-OXOOCTANOICACID
Show more names
Boldine Impurity 8NSC131618NSC 131618UNII-AYH7Z2RU9RSCHEMBL561517.GAMMA.-OXOCAPRYLIC ACID.GAMMA.-OXOOCTANOIC ACIDDTXSID00195748
Database identifiers
- CAS
4316-44-3- PubChem CID
- 78009
- DTXSID
DTXSID00195748- ChEBI
CHEBI:180338- UNII
- AYH7Z2RU9R
- Nikkaji
- J206.101E
Properties
Computed structural properties
- XLogP
- 0.7
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 6
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 140
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]
Physicochemical properties
- Melting point
- 53 °C · 53 °C
- Boiling point
- 168 · 168-170 °C(Press: 15 Torr)
- Density
- 1.038 · 1.038±0.06 g/cm3(Predicted)
- pka
- 4.77 · 4.77±0.17(Predicted)
- FDA UNII
- 7 Z2RU9R · AYH7Z2RU9R
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501
Chemistry & industry
Applications
Uses4-Oxooctanoic Acid is one of mid-chain oxocarboxylic acids detected in Antarctic aerosols and possible precursors to the production of low molecular weight diacids such as succinic acid.Also, it is derived from 4-Octanolide (O239723), which is one of the fine organic aerosol emitted from meat cooking operations that was examined by high-resolution gas chromatography.
Suppliers19 total
江苏艾康生物医药研发有限公司025-58851090 19370895928 · [email protected]
上海腾准生物科技有限公司19821570922 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
安徽合诺生物科技有限公司0555-2761852
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
上海有德化工科技有限公司021-37910092 15821801668 · [email protected]
安徽合诺生物科技有限公司18455579438
上海钰康生物科技有限公司+86-18930848214 +86-021-56762820 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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