3-phenylpropyl isovalerate

Description

3-phenylpropyl isovalerate is identified by CAS 5452-07-3, molecular formula C14H20O2 and molecular weight 220.15 g/mol. UNII 9UT5Q9TKW9; ChEBI 191497; InChIKey LBNFCOMOXOWXCD-UHFFFAOYSA-N. Boiling Point: 280.00 to 285.00 °C. @ 760.00 mm Hg; Boiling Point: 280 °C; Density: 0.962-0.971.

Identification

CAS Registry Number	5452-07-3
PubChem CID	62578
Molecular formula	C14H20O2
Molecular weight	220.15 g/mol
IUPAC name	3-phenylpropyl 3-methylbutanoate
InChIKey	LBNFCOMOXOWXCD-UHFFFAOYSA-N
UNII (FDA)	9UT5Q9TKW9
ChEBI ID	CHEBI:191497
FEMA number	2899
JECFA number	641

Computed Descriptors

Molecular Weight	220.31
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	220.146329876
Monoisotopic Mass	220.146329876
Topological Polar Surface Area	26.3
Heavy Atom Count	16
Formal Charge	0

Physical & Chemical Properties

Boiling Point	280.00 to 285.00 °C. @ 760.00 mm Hg
Boiling Point	280 °C
Density	0.962-0.971
Refractive Index	1.482-1.489

Physical description & handling notes

• Colourless liquid, strawberry-prune-plum-like odour
• very slightly
• insoluble in water; soluble in oils
• miscible (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	100% (2 / 2)

GHS Hazard Classification

GHS notification summary	100% (2 / 2)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index

Synonyms

3-Phenylpropyl isovalerate; 3-Phenylpropyl 3-methylbutanoate; 5452-07-3; Hydrocinnamyl isovalerate; 3-Phenylpropyl isopentanoate; Butanoic acid, 3-methyl-, 3-phenylpropyl ester; 9UT5Q9TKW9; FEMA No. 2899; Hydrocinnamyl 3-methylbutanoate; NSC-21901; 3-Phenylpropyl isovalerianate; DTXSID50202931; EINECS 226-692-6; NSC 21901; Phenylpropyl 3-methylbutanoate, beta-; 3-PHENYLPROPYL ISOVALERATE [FHFI]

Frequently Asked Questions

What are the CAS number and molecular formula of 3-phenylpropyl isovalerate?

CAS 5452-07-3; molecular formula C14H20O2; molecular weight 220.15 g/mol.

What other names is 3-phenylpropyl isovalerate known by?

3-Phenylpropyl isovalerate, 3-Phenylpropyl 3-methylbutanoate, 5452-07-3, Hydrocinnamyl isovalerate, 3-Phenylpropyl isopentanoate, Butanoic acid, 3-methyl-, 3-phenylpropyl ester.

What is the regulatory status of 3-phenylpropyl isovalerate?

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

Is 3-phenylpropyl isovalerate classified as hazardous?

100% of GHS notifications report no hazard classification (2 of 2).

What are the key physical properties of 3-phenylpropyl isovalerate?

Boiling Point: 280.00 to 285.00 °C. @ 760.00 mm Hg; Boiling Point: 280 °C; Density: 0.962-0.971; Refractive Index: 1.482-1.489.

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.