CAS 4144-54-1 4-Oxo capric acid (HCID 538647)

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Basic information

CAS: 4144-54-1
Standard SMILES: CCCCCCC(=O)CCC(=O)O
InChIKey: SPUWOYCLMKSXKU-UHFFFAOYSA-N
Molecular formula: C10H18O3
Average molar mass: 186.25 g/mol
Monoisotopic mass: 186.12559444

Overview

4-oxo capric acid is an oxo carboxylic acid.

Names & identifiers

Preferred name: 4-Oxo capric acid
IUPAC: 4-oxodecanoic acid
English name: 4-Ketocapric acid
Molecular formula: C10H18O3
Molecular weight: 186.25

Names & synonyms

4-oxo capric acid4-oxo-decanoic acidRefChem:10713504-Oxodecanoic acid4144-54-14-Ketocapric acidDecanoic acid, 4-oxo-MFCD001380754-Oxodecanoic acid #4-oxo-1-decanoic acidSCHEMBL4947454DTXSID20961684

Show more names

4-oxodecanoicaci

CHEBI:180138LMFA01060029AKOS010909249BS-51674SY482484F74937F863523

Database identifiers

CAS: 4144-54-1
PubChem CID: 538647
DTXSID: DTXSID20961684
ChEBI: CHEBI:180138
Nikkaji: J206.113I

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 54.4 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 8
Heavy atoms: 13
Formal charge: 0
Complexity: 164

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106]

Physicochemical properties

Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501

Chemistry & industry

Applications · 1 item

Uses4-Oxodecanoic Acid is catalyzed by a novel carbonyl reductase from Serratia marcescens, SmCR, yield chiral γ- and δ-decalactones with high enantiopurity. It is one of the intermediate and minor compounds from the conversion of 12-Hydroxystearic Acid to 5-n-Hexyl-tetrahydrofuran-2-acetic Acid.Also, it is derived 4-Decanolide (D212553), which is one of the organic compounds from meat charbroiling operations studied.