Methyl 5-methylhexanoate

HCID 519894CAS 2177-83-5
Substructure searchFind similar structures

Basic information

Standard SMILES
COC(=O)CCCC(C)C
InChIKey
VMHVFMBDCWCBHO-UHFFFAOYSA-N
Molecular formula
C8H16O2
Average molar mass
144.21 g/mol
Monoisotopic mass
144.11502975

Overview

Methyl 5-methylhexanoate is a fatty acid methyl ester.

Names & identifiers

Preferred name
Methyl 5-methylhexanoate
IUPAC
methyl 5-methylhexanoate
English name
Methyl 5-methylhexanoate
Molecular formula
C8H16O2
Molecular weight
144.21

Names & synonyms

Methyl 5-methylhexanoateHexanoic acid, 5-methyl-, methyl estermethyl 5-methylcaproateMethyl isoheptanoateDTXSID50334185RefChem:157696DTXCID60285275VMHVFMBDCWCBHO-UHFFFAOYSA-N2177-83-5Hexanoic acid,5-methyl-, methyl ester5-Methylhexanoic acid methyl esterMETHYL5-METHYLHEXANOATE
Show more names
methyl isohexanoate
5-Methyl-capronsaeure-methylesterMethyl-5-methylhexanoatUA4G97FAB4SCHEMBL130825SCHEMBL130826SCHEMBL6088149SCHEMBL7678203CHEBI:179944

Database identifiers

CAS
2177-83-5
PubChem CID
519894
DTXSID
DTXSID50334185
ChEBI
CHEBI:179944
UNII
UA4G97FAB4
Nikkaji
J125.763C

Properties

Computed structural properties

XLogP
2.8
Topological polar surface area
26.3 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
10

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Short fatty esters [FA0710]

Physicochemical properties

Boiling point
166 · 166-167 °C
Density
0.8783 g/cm3 · 0.8783 g/cm3
LogP
2.667 · 2.667 (est)

Chemistry & industry

Pharmacology

Cellular LocationsExtracellular

Suppliers8 total

上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
Shanghai Scibiotron Pharmaceutical Co., Ltd+86-16621589600 · [email protected]
扬州瑞宏生物科技有限公司15380367604; 15380367604 · [email protected]
阳谷荣科商贸有限公司15863541132 · [email protected]
菏泽星达医药科技有限公司13583079096 · [email protected]

Additional notes

DefinitionChEBI: Methyl 5-methylhexanoate is a fatty acid methyl ester.

Related reactions

18 records
New reaction record

Linked notes

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