5-Oxoheptanoic acid

HCID 5282979
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Basic information

CAS
3637-13-6
Standard SMILES
CCC(=O)CCCC(=O)O
InChIKey
PHADZMIQVBXNAW-UHFFFAOYSA-N
Molecular formula
C7H12O3
Average molar mass
144.17 g/mol
Monoisotopic mass
144.07864424

Overview

4-propionyl butyric acid is a medium-chain fatty acid.

Names & identifiers

Preferred name
5-Oxoheptanoic acid
IUPAC
5-oxoheptanoic acid
English name
5-OXO-HEPTANOIC ACID
Molecular formula
C7H12O3
Molecular weight
144.17

Names & synonyms

5-Oxoheptanoic acid3637-13-6DTXSID10957697RefChem:1073209DTXCID9013856285-oxo-heptanoic acidHeptanoic acid, 5-oxo-4-propionyl butyric acidMFCD013201595-Ketoenanthic acid5-OXO-HEPTANOICACIDSCHEMBL2382004
Show more names
4-oxo-hexane-1-carboxylic acidCHEBI:179404PHADZMIQVBXNAW-UHFFFAOYSA-NLMFA01060014AKOS006277322CS-0451680H42550F207256

Database identifiers

CAS
3637-13-6
PubChem CID
5282979
DTXSID
DTXSID10957697
ChEBI
CHEBI:179404
Nikkaji
J206.098A

Properties

Computed structural properties

XLogP
0.2
Topological polar surface area
54.4 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
5
Heavy atoms
10

Experimental & physicochemical properties

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

Physicochemical properties

Melting point
50 °C · 50 °C
Boiling point
152 · 152-153 °C(Press: 9 Torr)
Density
1.061 · 1.061±0.06 g/cm3(Predicted)
pka
4.61 · 4.61±0.10(Predicted)

Chemistry & industry

Suppliers8 total

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海创焰化学科技有限公司021-11111111 11111111111 · [email protected]
上海拓目化工有限公司13391076197 · [email protected]
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]

Additional notes

DefinitionChEBI: 4-propionyl butyric acid is a medium-chain fatty acid.

Related reactions

4 records
New reaction record

Compound notes

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