异丁酸庚酯

Description

heptyl isobutyrate is identified by CAS 2349-13-5, molecular formula C11H22O2 and molecular weight 186.16 g/mol. UNII FE997Z53QF; ChEBI 179379; InChIKey RFDUMBPGZUIKOG-UHFFFAOYSA-N. Boiling Point: 212.00 °C. @ 760.00 mm Hg; Boiling Point: 98 °C (10 mmHg); Density: 0.8625 (15 °C/15 °C).

Identification

CAS Registry Number	2349-13-5
PubChem CID	61304
Molecular formula	C11H22O2
Molecular weight	186.16 g/mol
IUPAC name	heptyl 2-methylpropanoate
InChIKey	RFDUMBPGZUIKOG-UHFFFAOYSA-N
UNII (FDA)	FE997Z53QF
ChEBI ID	CHEBI:179379
FEMA number	2550
JECFA number	190

Computed Descriptors

Molecular Weight	186.29
XLogP3	4
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	8
Exact Mass	186.161979940
Monoisotopic Mass	186.161979940
Topological Polar Surface Area	26.3
Heavy Atom Count	13
Formal Charge	0

Physical & Chemical Properties

Boiling Point	212.00 °C. @ 760.00 mm Hg
Boiling Point	98 °C (10 mmHg)
Density	0.8625 (15 °C/15 °C)
Refractive Index	1.417-1.421

Physical description & handling notes

• colourless to pale yellow liquid/herbaceous, woody odour
• insoluble in water; soluble in organic solvents
• (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 notification summary	2.5% (1 / 40)

GHS Hazard Classification

GHS notification summary	2.5% (1 / 40)
Reported hazard statements	H315 (97.5%), H319 (97.5%), H335 (97.5%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Propanoic acid, 2-methyl-, heptyl ester: INACTIVE

Synonyms

Heptyl 2-methylpropanoate; HEPTYL ISOBUTYRATE; 2349-13-5; Isobutyric acid, heptyl ester; Propanoic acid, 2-methyl-, heptyl ester; Heptyl iobutyrate; FEMA No. 2550; FE997Z53QF; EINECS 219-076-3; AI3-21506; DTXSID6062339; HEPTYL ISOBUTYRATE [FHFI]; RefChem:783740; DTXCID1036880; 219-076-3; Heptyl isobutanoate

Frequently Asked Questions

What are the CAS number and molecular formula of heptyl isobutyrate?

CAS 2349-13-5; molecular formula C11H22O2; molecular weight 186.16 g/mol.

What other names is heptyl isobutyrate known by?

Heptyl 2-methylpropanoate, HEPTYL ISOBUTYRATE, 2349-13-5, Isobutyric acid, heptyl ester, Propanoic acid, 2-methyl-, heptyl ester, Heptyl iobutyrate.

What is the regulatory status of heptyl isobutyrate?

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

Is heptyl isobutyrate classified as hazardous?

2.5% of GHS notifications report no hazard classification (1 of 40).

What are the key physical properties of heptyl isobutyrate?

Boiling Point: 212.00 °C. @ 760.00 mm Hg; Boiling Point: 98 °C (10 mmHg); Density: 0.8625 (15 °C/15 °C); Refractive Index: 1.417-1.421.

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.