Basic information
- CAS
22160-39-0- Standard SMILES
CCCC(C)C(=O)O- InChIKey
OVBFMEVBMNZIBR-UHFFFAOYSA-N- Molecular formula
- C6H12O2
- Average molar mass
- 116.16 g/mol
- Monoisotopic mass
- 116.08372962
Overview
2-methylvaleric acid is a methyl-branched fatty acid that is pentanoic acid which carries a methyl group at position 2. It has a role as a flavouring agent, a fragrance and a plant metabolite. It is a monocarboxylic acid, a short-chain fatty acid, a branched-chain saturated fatty acid and a methyl-branched fatty acid. It is a conjugate acid of a 2-methylvalerate.
Names & identifiers
- Preferred name
- 2-Methylvaleric acid
- IUPAC
- 2-methylpentanoic acid
- English name
- 2-Methylvaleric acid
- Molecular formula
- C6H12O2
- Molecular weight
- 116.16
Names & synonyms
2-Methylpentanoic acid2-METHYLVALERIC ACID97-61-0Pentanoic acid, 2-methyl-2-Pentanecarboxylic acidMethylpropylacetic acidValeric acid, 2-methyl-alpha-Methylvaleric acidFEMA No. 2754DTXSID902163326A19CG6J9NSC-8406
Show more names
FEMA 2754FEMA NUMBER 2754RARECHEM AL BE 01352-METHYL-N-VALERIC ACID2-METHYL-N-PENTANOIC ACIDN-PENTANE-2-CARBOXYLIC ACID
DTXCID401633CHEBI:167644RefChem:476306202-594-9684-233-92-methyl valeric acid2-methyl-pentanoic acid22160-39-0
Database identifiers
- CAS
22160-39-0、27936-41-0、97-61-0- PubChem CID
- 7341
- DTXSID
DTXSID9021633- ChEMBL
CHEMBL1204680- ChEBI
CHEBI:167644- UNII
- 26A19CG6J9
- EC Number
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 78.6
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Organic Acids
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
FragrancesFragrance Ingredient (2-Methylvaleric acid) -> IFRA transparency List
LogP1.8
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.919-0.922
Flavoring AgentsEU Flavoring substances
Solubility1 ml in 1 ml 95% alcohol (in ethanol)
Boiling Point196-197 °C
Vapor Pressure0.44 [mmHg]
Refractive Index1.411-1.416
Safety & regulation
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 1.5% (24 of 1615) of reports.
Danger
H314 (98.5%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1615 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
Hazard information
Regulatory Information
Chemical: Pentanoic acid, 2-methyl-
Regulation (EC) No 1831/2003 (amended)
Status: Active Update: 23-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23844
2-Methylpentanoic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA mild to moderate skin irritant; [RTECS] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]
Hazard Classes and Categories
Skin Corr. 1C (98.5%)
Skin Corr. 1B (100%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- wgk
- 3
- rtecs
- YV7700000
- ridadr
- UN 3265 8/PG 2
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Uses & manufacturing
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing InformationPentanoic acid, 2-methyl-: ACTIVE
Upstream & downstream products
Downstream products
Suppliers100 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
巨野众悦香料有限公司
Related reactions
6 records
Compound notes
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