苯甲酸正己酯

Description

n-Hexyl benzoate · CAS 6789-88-4 · C13H18O2. UNII VR3C36EKJR. Boiling Point: 522 °F at 770 mmHg (NTP, 1992); Boiling Point: 272 °C AT 770 MM HG; Boiling Point: 272.00 °C. @ 760.00 mm Hg.

Identification

CAS Registry Number	6789-88-4
PubChem CID	23235
Molecular formula	C13H18O2
IUPAC name	hexyl benzoate
UNII (FDA)	VR3C36EKJR
FEMA number	3691
JECFA number	854

Computed Descriptors

Molecular Weight	206.28
XLogP3	4.9
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	2
Rotatable Bond Count	7
Exact Mass	206.130679813
Monoisotopic Mass	206.130679813
Topological Polar Surface Area	26.3
Heavy Atom Count	15
Formal Charge	0

Physical & Chemical Properties

Boiling Point	522 °F at 770 mmHg (NTP, 1992)
Boiling Point	272 °C AT 770 MM HG
Boiling Point	272.00 °C. @ 760.00 mm Hg
Boiling Point	272 °C
Flash Point	[HSDB] 148 °C
Density	0.978-0.984
Vapor Density	7.1
Vapor Pressure	32.0 [mmHg]
Refractive Index	1.490-1.500

Physical description & handling notes

• Hexyl benzoate is a clear colorless liquid. (NTP, 1992)
• Colorless liquid; Insoluble in water; [CAMEO] Colorless or yellow liquid; [MSDSonline]
• colourless oily liquid with a woody, green, piney, balsamic odour
• greater than 200 °F (NTP, 1992)
• less than 1 mg/mL at 68 °F (NTP, 1992)
• INSOL IN WATER; SOL IN ALCOHOL, ACETONE

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Savory No safety concern at current levels of intake when used as a flavouring agent
GHS notification summary	93.9% (1547 / 1648)

GHS Hazard Classification

GHS notification summary	93.9% (1547 / 1648)

Documented Uses

• Used as a fragrance (e.g., for perfumes, soaps, detergents, and creams); [HSDB]
• FRAGRANCE, EG, FOR PERFUMES, SOAPS, DETERGENTS & CREAMS
• Flavoring Agents -> JECFA Flavorings Index
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Information on 1 consumer products that contain Hexyl Benzoate in the following categories is provided:
• ESTERIFICATION OF BENZOIC ACID WITH N-HEXYL ALCOHOL

Synonyms

Hexyl benzoate; Benzoic acid, hexyl ester; N-HEXYL BENZOATE; Benzoic acid n-hexyl ester; Benzoic Acid Hexyl Ester; Hexylbenzoate; UNII-VR3C36EKJR; DTXSID9025403; EINECS 229-856-5; HSDB 6031; BRN 2048117; N-HEXYL BENZOATE [HSDB]; AI3-02064; FEMA 3691; HEXYL BENZOATE [FHFI]; DTXCID505403

Frequently Asked Questions

What are the CAS number and molecular formula of n-Hexyl benzoate?

CAS 6789-88-4; molecular formula C13H18O2; molecular weight — g/mol.

What other names is n-Hexyl benzoate known by?

Hexyl benzoate, Benzoic acid, hexyl ester, N-HEXYL BENZOATE, Benzoic acid n-hexyl ester, Benzoic Acid Hexyl Ester, Hexylbenzoate.

What is the regulatory status of n-Hexyl benzoate?

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

Is n-Hexyl benzoate classified as hazardous?

93.9% of GHS notifications report no hazard classification (1547 of 1648).

What are the key physical properties of n-Hexyl benzoate?

Boiling Point: 522 °F at 770 mmHg (NTP, 1992); Boiling Point: 272 °C AT 770 MM HG; Boiling Point: 272.00 °C. @ 760.00 mm Hg; Boiling Point: 272 °C.

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.