辛酸烯丙酯

Description

Allyl octanoate is identified by CAS 4230-97-1, molecular formula C11H20O2 and molecular weight 184.15 g/mol. UNII 17ZH17CKME; ChEBI 172058; InChIKey PZGMUSDNQDCNAG-UHFFFAOYSA-N. Boiling Point: 87.00 to 88.00 °C. @ 5.50 mm Hg; Boiling Point: 222 °C; Density: 0.872-0.880.

Identification

CAS Registry Number	4230-97-1
PubChem CID	20219
Molecular formula	C11H20O2
Molecular weight	184.15 g/mol
IUPAC name	prop-2-enyl octanoate
InChIKey	PZGMUSDNQDCNAG-UHFFFAOYSA-N
UNII (FDA)	17ZH17CKME
ChEBI ID	CHEBI:172058
FEMA number	2037
JECFA number	5

Computed Descriptors

Molecular Weight	184.27
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	9
Exact Mass	184.146329876
Monoisotopic Mass	184.146329876
Topological Polar Surface Area	26.3
Heavy Atom Count	13
Formal Charge	0

Physical & Chemical Properties

Boiling Point	87.00 to 88.00 °C. @ 5.50 mm Hg
Boiling Point	222 °C
Density	0.872-0.880
Refractive Index	1.432-1.434

Physical description & handling notes

• Colourless to pale yellow oily liquid with a fruity odour and winey undertone
• Insoluble in glycerol & water, slightly soluble in propylene glycol, and soluble in ethanol and fixed oils
• (in ethanol)

Regulatory Status

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

GHS Hazard Classification

Reported hazard statements	H302 (99.7%), H311 (86%), H315 (13.4%), H319 (13.4%), H335 (13.4%), H301

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Octanoic acid, 2-propen-1-yl ester: ACTIVE

Synonyms

Allyl octanoate; 4230-97-1; Allyl caprylate; 2-Propenyl octanoate; prop-2-enyl octanoate; Octanoic acid, 2-propenyl ester; Allyl octylate; 2-Propenyl octylate; OCTANOIC ACID, ALLYL ESTER; prop-2-en-1-yl octanoate; Allyl n-octanoate; FEMA No. 2037; EINECS 224-184-9; Octanoic acid, 2-propen-1-yl ester; UNII-17ZH17CKME; 17ZH17CKME

Frequently Asked Questions

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

CAS 4230-97-1; molecular formula C11H20O2; molecular weight 184.15 g/mol.

What other names is Allyl octanoate known by?

Allyl octanoate, 4230-97-1, Allyl caprylate, 2-Propenyl octanoate, prop-2-enyl octanoate, Octanoic acid, 2-propenyl ester.

What is the regulatory status of Allyl octanoate?

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

Is Allyl octanoate classified as hazardous?

Hazard statements reported: H302, H311, H315, H319, H335.

What are the key physical properties of Allyl octanoate?

Boiling Point: 87.00 to 88.00 °C. @ 5.50 mm Hg; Boiling Point: 222 °C; Density: 0.872-0.880; Refractive Index: 1.432-1.434.

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.