Allyl isovalerate

Description

Allyl isovalerate is identified by CAS 2835-39-4, molecular formula C8H14O2 and molecular weight 142.10 g/mol. UNII 3551Z86V7T; ChEBI 82380; InChIKey HOMAGVUCNZNWBC-UHFFFAOYSA-N. Boiling Point: 306.1 °F at 729 mmHg (NTP, 1992); Boiling Point: 89-90 °C; Boiling Point: 161.00 °C. @ 760.00 mm Hg.

Identification

CAS Registry Number	2835-39-4
PubChem CID	17816
Molecular formula	C8H14O2
Molecular weight	142.10 g/mol
IUPAC name	prop-2-enyl 3-methylbutanoate
InChIKey	HOMAGVUCNZNWBC-UHFFFAOYSA-N
UNII (FDA)	3551Z86V7T
ChEBI ID	CHEBI:82380
FEMA number	2045
JECFA number	7

Computed Descriptors

Molecular Weight	142.20
XLogP3	2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	5
Exact Mass	142.099379685
Monoisotopic Mass	142.099379685
Topological Polar Surface Area	26.3
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	306.1 °F at 729 mmHg (NTP, 1992)
Boiling Point	89-90 °C
Boiling Point	161.00 °C. @ 760.00 mm Hg
Boiling Point	155 °C
Flash Point	103.5 °F (NTP, 1992)
Flash Point	40 °C
Density	0.879-0.884
Vapor Pressure	13.0 [mmHg]
Refractive Index	1.413-1.418

Physical description & handling notes

• Allyl isovalerate is a clear colorless to pale yellow liquid with overripe fruit odor and an apple taste. (NTP, 1992)
• Colorless to pale yellow liquid with an odor of overripe fruit; [CAMEO]
• Colourless to pale yellow liquid with a fruity apple/cherry odour
• LIQUID
• PLEASANT OVER-RIPE FRUIT ODOR
• APPLE TASTE

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Fruit JECFA ADI: 0-0.12 mg/kg bw (1990)

GHS Hazard Classification

Reported hazard statements	H226 (100%), H301 (100%), H311 (100%)

Documented Uses

• Used as a fragrance in creams and lotions and as a flavoring agent; [HSDB]
• FRAGRANCE, EG, IN CREAMS & LOTIONS; FLAVORING AGENT IN FOODS, EG, BAKED GOODS
• Allyl isovalerate has been used since the 1950s as a raw material for fragrances in cosmetics, lotions and perfumes and in certain food products, although it is not known whether it is currently used in this way (L1276).
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• DIRECT ESTERIFICATION OF ALLYL ALCOHOL WITH ISOVALERIC ACID UNDER AZEOTROPIC CONDITIONS

Synonyms

ALLYL ISOVALERATE; 2835-39-4; Allyl isopentanoate; Allyl isovalerianate; Isovaleric acid, allyl ester; 2-Propenyl 3-methylbutanoate; 2-Propenyl isovalerate; Allyl 3-methylbutyrate; Butanoic acid, 3-methyl-, 2-propenyl ester; 2-Propenyl isopentanoate; prop-2-en-1-yl 3-methylbutanoate; FEMA No. 2045; 3-Methylbutyric acid, allyl ester; NCI-C54717; Butyric acid, 3-methyl-, allyl ester; 3-Methylbutanoic acid, 2-propenyl ester

Frequently Asked Questions

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

CAS 2835-39-4; molecular formula C8H14O2; molecular weight 142.10 g/mol.

What other names is Allyl isovalerate known by?

ALLYL ISOVALERATE, 2835-39-4, Allyl isopentanoate, Allyl isovalerianate, Isovaleric acid, allyl ester, 2-Propenyl 3-methylbutanoate.

What is the regulatory status of Allyl isovalerate?

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

Is Allyl isovalerate classified as hazardous?

Hazard statements reported: H226, H301, H311.

What are the key physical properties of Allyl isovalerate?

Boiling Point: 306.1 °F at 729 mmHg (NTP, 1992); Boiling Point: 89-90 °C; Boiling Point: 161.00 °C. @ 760.00 mm Hg; Boiling Point: 155 °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.