3-Methylhexanoic acid
Basic information
- CAS
3780-58-3- Standard SMILES
CCCC(C)CC(=O)O- InChIKey
NZQMQVJXSRMTCJ-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
3-Methyl-hexanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 3-Methylhexanoic acid
- IUPAC
- 3-methylhexanoic acid
- English name
- 3-Methylhexanoic acid
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
3-Methylhexanoic acid3780-58-33-Methylcaproic acidHexanoic acid, 3-methyl-3-Methylhexylic acidE4GWJ09TGVBRN 1721252AI3-05635NSC-1248NSC-74522DTXSID008632732-02-00-00298 (Beilstein Handbook Reference)
Show more names
3-methylcaproicacid3-methylhexylicacid3-methyl-hexanoicaciBrivaracetam impurity 226
NSC 1248NSC 74522RefChem:504235DTXCID50811921809-891-83-METHYLHEXANOICACID3-methyl-hexanoic acidMFCD00870847
Database identifiers
- CAS
3780-58-3- PubChem CID
- 95315
- DTXSID
DTXSID00863273- ChEBI
CHEBI:165362- UNII
- E4GWJ09TGV
- EC Number
- 809-891-8
- Nikkaji
- J362.527C
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 88.9
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesDensity
Flavoring AgentsEU Flavoring substances
Physicochemical properties
- Melting point
- -55.77 °C · -55.77°C (estimate)
- Boiling point
- 210.1 °C · 210.1°C (estimate)
- Density
- 0.9187 · 0.9187
- refractive index
- 1.4222 · 1.4222
- FLAVIS Number
- 8.096 · 08.096 | 3-Methylhexanoic acid
- pka
- 4.8 · 4.80±0.10(Predicted)
- LogP
- 2.07 · 2.070 (est)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 4 GWJ09TGV · E4GWJ09TGV
- Symbol(GHS)
- 5 · GHS05
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P261, P264, P264+P265, P271, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Hexanoic acid, 3-methyl-: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Corr. 1C (100%)
Safety data
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- Hazard statements
- H314
- Precautionary statements
- P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Chemistry & industry
Applications
Uses3-Methylhexylic Acid, is a building block used in various chemical synthesis.
Upstream & downstream products
Downstream products
Additional notes
DefinitionChEBI: 3-Methyl-hexanoic acid is a medium-chain fatty acid.
Related reactions
1 records
Compound notes
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