2-Methylhexanoic Acid
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Basic information
- CAS
104490-70-2- Standard SMILES
CCCCC(C)C(=O)O- InChIKey
CVKMFSAVYPAZTQ-UHFFFAOYSA-N- Molecular formula
- C7H14O2
- Average molar mass
- 130.18 g/mol
- Monoisotopic mass
- 130.09937969
Overview
2-methylhexanoic acid is a medium-chain fatty acid.
Names & identifiers
- Preferred name
- 2-Methylhexanoic Acid
- IUPAC
- 2-methylhexanoic acid
- English name
- 2-methylhexanoic acid
- Molecular formula
- C7H14O2
- Molecular weight
- 130.18
Names & synonyms
2-METHYLHEXANOIC ACID4536-23-62-Methylcaproic acidHexanoic acid, 2-methyl-2-Hexanecarboxylic acidalpha-Methylcaproic acid2-methyl-hexanoic acidFEMA No. 3191.alpha.-Methylcaproic acidDTXSID9044241EINECS 224-883-9LUK37N0QM8
Show more names
FEMA 3191sodium 2-methylhexanoateFEMA NUMBER 3191CARBOXYLIC ACID C72-Methylhexansαureα-Methylcaproicacid2-methyl-hexanoicacia-Methylcaproic acid
BRN 1721227DTXCID7024241CVKMFSAVYPAZTQ-UHFFFAOYSA-2-METHYLHEXANOIC ACID [FHFI]RefChem:476064224-883-9InChI=1/C7H14O2/c1-3-4-5-6(2)7(8)9/h6H,3-5H2,1-2H3,(H,8,9)2-Methylhexanoicacid
Database identifiers
- CAS
104490-70-2、4536-23-6- PubChem CID
- 20653
- DTXSID
DTXSID9044241- ChEMBL
CHEMBL1789229- ChEBI
CHEBI:138489- UNII
- LUK37N0QM8
- EC Number
- 224-883-9
- Nikkaji
- J108.732K
Properties
Computed structural propertiesFilling in
- XLogP
- 2.3
- 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]
FragrancesFragrance Ingredient (2-Methylhexanoic acid) -> IFRA transparency List
Food AdditivesFLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.914-0.918 (20 °C/20 °C)
Flavoring AgentsEU Flavoring substances
Solubility
miscible with alcohol, ether and water
(in ethanol)
Boiling Point105 °C (5 mm Hg)
Refractive Index1.419-1.422 (20 °C)
Physical Descriptioncolourless, oily liquid with a fruity odour
Physicochemical properties
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
This chemical does not meet GHS hazard criteria for 0.3% (5 of 1924) of reports.
Danger
H315 (91%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P305+P354+P338, P317, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1924 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Hexanoic acid, 2-methyl-
2-Methylhexanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (91%)
Safety data
- PPE
- Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- MO8400600
- ridadr
- UN 3265 8/PG 2
- hs_code
- 29159080
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS05
- hazard_code
- C
- safety_code
- 26-36/37/39-45
- hazard_class
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
Use Classification
Fragrance Ingredients
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing InformationHexanoic acid, 2-methyl-: ACTIVE
Applications
Description2-methylhexanoic acid is a medium-chain fatty acid with an aliphatic tail that contains between 4 and 12 carbon atoms. It naturally occurs in Bothriochloa bladhii. 2-methylhexanoic acid has a unique profile with a great combination of cheese and fruit characteristics which work perfectly in either savory or sweet applications.
OccurrenceReported found in baked potato, grape brandy and Virginia tobacco, parmesan cheese, raw and cooked mutton, roasted lamb, cognac and black tea.
General Description2-methylhexanoic acid has been identified as one of the volatile flavor compounds in the peel and pulp of doum fruit.
Preparation methods
PreparationBy catalytic hydrogenation of hexadien-2-carboxylic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
17 records
Compound notes
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