异戊酸丁酯

Description

butyl isovalerate is identified by CAS 109-19-3, molecular formula C9H18O2 and molecular weight 158.13 g/mol. UNII 4UX6V9QM2J; ChEBI 89723; InChIKey AYWJSCLAAPJZEF-UHFFFAOYSA-N. Boiling Point: 150 °C; Boiling Point: 174.00 to 175.00 °C. @ 760.00 mm Hg; Boiling Point: 175 °C.

Identification

CAS Registry Number	109-19-3
PubChem CID	7981
Molecular formula	C9H18O2
Molecular weight	158.13 g/mol
IUPAC name	butyl 3-methylbutanoate
InChIKey	AYWJSCLAAPJZEF-UHFFFAOYSA-N
UNII (FDA)	4UX6V9QM2J
ChEBI ID	CHEBI:89723
FEMA number	2218
JECFA number	198

Computed Descriptors

Molecular Weight	158.24
XLogP3	2.6
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	6
Exact Mass	158.130679813
Monoisotopic Mass	158.130679813
Topological Polar Surface Area	26.3
Heavy Atom Count	11
Formal Charge	0

Physical & Chemical Properties

Boiling Point	150 °C
Boiling Point	174.00 to 175.00 °C. @ 760.00 mm Hg
Boiling Point	175 °C
Flash Point	53 °C
Density	0.87
Density	0.856-0.859
Vapor Density	5.45
Refractive Index	1.407-1.411

Physical description & handling notes

• Liquid; [HSDB] Colorless pale yellow liquid with an odor of sweet apples; [MSDSonline]
• colourless to pale yellow liquid/fruity odour
• Liquid
• Sweet apple-like taste
• Insol in water; sol in most organic solvents
• soluble in organic solvents, alcohol; insoluble inwater

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruity No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H226 (97.4%)

Documented Uses

• Reportedly present in the oils of two Australian plants; Used as flavoring ingredient; [HSDB]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Butanoic acid, 3-methyl-, butyl ester: ACTIVE

Synonyms

BUTYL ISOVALERATE; Butyl 3-methylbutanoate; Butyl isopentanoate; n-Butyl isovalerate; 1-Butyl isovalerate; Butyl isovalerianate; Butyl 3-methylbutyrate; Butanoic acid, 3-methyl-, butyl ester; Isovaleric acid, butyl ester; n-Butyl isopentanoate; n-Butyl 3-methylbutanoate; FEMA No. 2218; Butyl isovalerate (natural); 4UX6V9QM2J; n-Butyl iso-valerate; NSC 6187

Frequently Asked Questions

What are the CAS number and molecular formula of butyl isovalerate?

CAS 109-19-3; molecular formula C9H18O2; molecular weight 158.13 g/mol.

What other names is butyl isovalerate known by?

BUTYL ISOVALERATE, Butyl 3-methylbutanoate, Butyl isopentanoate, n-Butyl isovalerate, 1-Butyl isovalerate, Butyl isovalerianate.

What is the regulatory status of butyl isovalerate?

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

Is butyl isovalerate classified as hazardous?

Hazard statements reported: H226.

What are the key physical properties of butyl isovalerate?

Boiling Point: 150 °C; Boiling Point: 174.00 to 175.00 °C. @ 760.00 mm Hg; Boiling Point: 175 °C; Flash Point: 53 °C.

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.