Isohexanoic acid

Description

Isohexanoic acid is identified by CAS 646-07-1, molecular formula C6H12O2 and molecular weight 116.08 g/mol. UNII 4G4U8JA28T; ChEBI 74903; InChIKey FGKJLKRYENPLQH-UHFFFAOYSA-N. Boiling Point: 199.00 to 201.00 °C. @ 760.00 mm Hg; Boiling Point: 199-201 °C; Melting Point: -33 °C.

Identification

CAS Registry Number	646-07-1
PubChem CID	12587
Molecular formula	C6H12O2
Molecular weight	116.08 g/mol
IUPAC name	4-methylpentanoic acid
InChIKey	FGKJLKRYENPLQH-UHFFFAOYSA-N
UNII (FDA)	4G4U8JA28T
ChEBI ID	CHEBI:74903
FEMA number	3463
JECFA number	264

Computed Descriptors

Molecular Weight	116.16
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	3
Exact Mass	116.083729621
Monoisotopic Mass	116.083729621
Topological Polar Surface Area	37.3
Heavy Atom Count	8
Formal Charge	0

Physical & Chemical Properties

Boiling Point	199.00 to 201.00 °C. @ 760.00 mm Hg
Boiling Point	199-201 °C
Melting Point	-33 °C
Density	0.919-0.926
Vapor Pressure	0.44 [mmHg]
Refractive Index	1.412-1.417

Physical description & handling notes

• Clear light brown liquid; [Sigma-Aldrich MSDS]
• Liquid
• colourless to pale yellow liquid with a sour, penetrating odour
• 1 ml in 1 ml 95% alcohol (in ethanol)
• 127.48 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Floral No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	0.1% (1 / 1591)

GHS Hazard Classification

GHS notification summary	0.1% (1 / 1591)
Reported hazard statements	H311 (98%), H314 (96.5%), H318 (86%)

Documented Uses

• Used as a flavoring agent; [FDA]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Pentanoic acid, 4-methyl-: ACTIVE

Synonyms

4-Methylvaleric acid; 4-METHYLPENTANOIC ACID; Isocaproic acid; 646-07-1; Isohexanoic acid; Pentanoic acid, 4-methyl-; Isobutylacetic acid; Valeric acid, 4-methyl-; FEMA No. 3463; 4G4U8JA28T; NSC-4126; DTXSID8060951; CHEBI:74903; RefChem:791685; DTXCID7044342; 211-464-0

Frequently Asked Questions

What are the CAS number and molecular formula of Isohexanoic acid?

CAS 646-07-1; molecular formula C6H12O2; molecular weight 116.08 g/mol.

What other names is Isohexanoic acid known by?

4-Methylvaleric acid, 4-METHYLPENTANOIC ACID, Isocaproic acid, 646-07-1, Isohexanoic acid, Pentanoic acid, 4-methyl-.

What is the regulatory status of Isohexanoic acid?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is Isohexanoic acid classified as hazardous?

0.1% of GHS notifications report no hazard classification (1 of 1591).

What are the key physical properties of Isohexanoic acid?

Boiling Point: 199.00 to 201.00 °C. @ 760.00 mm Hg; Boiling Point: 199-201 °C; Melting Point: -33 °C; Density: 0.919-0.926.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.