苯甲酸甲基丁烯酯

Description

Benzoicacidmethylbutenylester · CAS 5205-11-8 · C12H14O2. UNII O577ZIE86G. Boiling Point: 109-111 °C (2 mm Hg); Density: 1.016-1.025; Refractive Index: 1.514-1.521.

Identification

CAS Registry Number	5205-11-8
PubChem CID	21265
Molecular formula	C12H14O2
IUPAC name	3-methylbut-2-enyl benzoate
UNII (FDA)	O577ZIE86G
FEMA number	4203
JECFA number	2063

Computed Descriptors

Molecular Weight	190.24
XLogP3	3.2
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	4
Exact Mass	190.099379685
Monoisotopic Mass	190.099379685
Topological Polar Surface Area	26.3
Heavy Atom Count	14
Formal Charge	0

Physical & Chemical Properties

Boiling Point	109-111 °C (2 mm Hg)
Density	1.016-1.025
Refractive Index	1.514-1.521

Physical description & handling notes

• Colourless liquid; Sweet, balsamic odour with tea-like quality and natural connotations
• Practically insoluble or insoluble in water
• Soluble (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	86.1% (236 / 274)

GHS Hazard Classification

GHS notification summary	86.1% (236 / 274)
Reported hazard statements	H411 (13.9%)

Documented Uses

• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• 2-Buten-1-ol, 3-methyl-, 1-benzoate: ACTIVE

Synonyms

Prenyl benzoate; 5205-11-8; 3-Methyl-2-butenyl benzoate; 3-Methylbut-2-enyl benzoate; 3-methylbut-2-en-1-yl benzoate; 2-BUTEN-1-OL, 3-METHYL-, BENZOATE; DTXSID8047131; Benzoic acid, 3-methyl-2-butenyl ester; EINECS 225-998-7; PRENYL BENZOATE [FHFI]; O577ZIE86G; 2-Buten-1-ol, 3-methyl-, 1-benzoate; FEMA NO. 4203; BRN 2046710; DTXCID6027131; RefChem:868479

Frequently Asked Questions

What are the CAS number and molecular formula of Benzoicacidmethylbutenylester?

CAS 5205-11-8; molecular formula C12H14O2; molecular weight — g/mol.

What other names is Benzoicacidmethylbutenylester known by?

Prenyl benzoate, 5205-11-8, 3-Methyl-2-butenyl benzoate, 3-Methylbut-2-enyl benzoate, 3-methylbut-2-en-1-yl benzoate, 2-BUTEN-1-OL, 3-METHYL-, BENZOATE.

What is the regulatory status of Benzoicacidmethylbutenylester?

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

Is Benzoicacidmethylbutenylester classified as hazardous?

86.1% of GHS notifications report no hazard classification (236 of 274).

What are the key physical properties of Benzoicacidmethylbutenylester?

Boiling Point: 109-111 °C (2 mm Hg); Density: 1.016-1.025; Refractive Index: 1.514-1.521.

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.