isobutyl caproate

Description

isobutyl caproate is identified by CAS 105-79-3, molecular formula C10H20O2 and molecular weight 172.15 g/mol. UNII 2A3X4W9GZ0; ChEBI 87421; InChIKey UXUPPWPIGVTVQI-UHFFFAOYSA-N. Boiling Point: 200 °C; Density: 0.854-0.858; Refractive Index: 1.410-1.418.

Identification

CAS Registry Number	105-79-3
PubChem CID	7775
Molecular formula	C10H20O2
Molecular weight	172.15 g/mol
IUPAC name	2-methylpropyl hexanoate
InChIKey	UXUPPWPIGVTVQI-UHFFFAOYSA-N
UNII (FDA)	2A3X4W9GZ0
ChEBI ID	CHEBI:87421
FEMA number	2202
JECFA number	166

Computed Descriptors

Molecular Weight	172.26
XLogP3	3.4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	172.146329876
Monoisotopic Mass	172.146329876
Topological Polar Surface Area	26.3
Heavy Atom Count	12
Formal Charge	0

Physical & Chemical Properties

Boiling Point	200 °C
Density	0.854-0.858
Refractive Index	1.410-1.418

Physical description & handling notes

• Isobutyl caproate appears as a liquid. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals.
• clear, colourless to yellowish liquid with a fruity, cocoa odour
• 1 ml in 2 ml 80% alcohol (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 Green, Spice No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	78.2% (147 / 188)

GHS Hazard Classification

GHS notification summary	78.2% (147 / 188)
Reported hazard statements	H315 (21.3%), H319 (21.8%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Hexanoic acid, 2-methylpropyl ester: ACTIVE

Synonyms

Isobutyl hexanoate; Isobutyl caproate; 2-METHYLPROPYL HEXANOATE; Hexanoic acid, 2-methylpropyl ester; FEMA No. 2202; Isobutyl caproate (natural); UNII-2A3X4W9GZ0; EINECS 203-332-6; 2A3X4W9GZ0; DTXSID0059322; CHEBI:87421; AI3-24254; ISOBUTYL HEXANOATE [FCC]; FEMA 2202; ISOBUTYL HEXANOATE [FHFI]; Isobutyl caproic acid

Frequently Asked Questions

What are the CAS number and molecular formula of isobutyl caproate?

CAS 105-79-3; molecular formula C10H20O2; molecular weight 172.15 g/mol.

What other names is isobutyl caproate known by?

Isobutyl hexanoate, Isobutyl caproate, 2-METHYLPROPYL HEXANOATE, Hexanoic acid, 2-methylpropyl ester, FEMA No. 2202, Isobutyl caproate (natural).

What is the regulatory status of isobutyl caproate?

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

Is isobutyl caproate classified as hazardous?

78.2% of GHS notifications report no hazard classification (147 of 188).

What are the key physical properties of isobutyl caproate?

Boiling Point: 200 °C; Density: 0.854-0.858; Refractive Index: 1.410-1.418.

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.