Basic information
- CAS
1070-68-4- Standard SMILES
CCC(C)CCCC(=O)O- InChIKey
OJTHHBCWUMTZEY-UHFFFAOYSA-N- Molecular formula
- C8H16O2
- Average molar mass
- 144.21 g/mol
- Monoisotopic mass
- 144.11502975
Overview
5-methyl-heptanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 5-Methyl-heptanoic acid
- IUPAC
- 5-methylheptanoic acid
- English name
- 5-METHYLHEPTANOIC ACID
- Molecular formula
- C8H16O2
- Molecular weight
- 144.21
Names & synonyms
5-methyl-heptanoic acidRefChem:10731345-Methylheptanoic acid1070-68-4Heptanoicacid, 5-methyl-MFCD02258690Heptanoic acid, 5-methyl-LMFA010201485-methyl heptanoic acidSCHEMBL261797SCHEMBL8811537DTXSID00910211
Show more names
CHEBI:179956OJTHHBCWUMTZEY-UHFFFAOYSA-NAKOS013464651SY247653DB-242478CS-0237501F72394EN300-1844619
Database identifiers
- CAS
1070-68-4- PubChem CID
- 112481
- DTXSID
DTXSID00910211- ChEBI
CHEBI:179956- Nikkaji
- J1.243.493F
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 99.4
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
Physicochemical properties
- Boiling point
- 228.91 °C · 228.91°C (estimate)
- Density
- 0.9173 · 0.9173 (rough estimate)
- refractive index
- 1.413 · 1.4130 (estimate)
- pka
- 4.78 · 4.78±0.10(Predicted)
- LogP
- 2.579 · 2.579 (est)
Chemistry & industry
Suppliers10 total
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
天津诺康医药科技有限公司022-23989838 13810451150 · [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]
BOC Sciences16314854226; +8616314854226 · [email protected]
HANGZHOU LEAP CHEM CO., LTD.+86-571-87711850 +86-15355479329 · [email protected]
陕西缔都医药化工有限公司+86-29-81139210 +86-17392587031 · [email protected]
BOC Sciences[email protected]
长沙福臻生物科技有限公司15111215862 18229892877 · [email protected]
江苏艾康生物医药研发有限公司17714375163 · [email protected]
Additional notes
DefinitionChEBI: 5-methyl-heptanoic acid is a medium-chain fatty acid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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