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Substance Name: N-Hexyl benzoate
RN: 6789-88-4
UNII: VR3C36EKJR
InChIKey: UUGLJVMIFJNVFH-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C13-H18-O2

Molecular Weight

  • 206.2832
 
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Names and Synonyms

Name of Substance

  • N-Hexyl benzoate

Synonyms

  • 1-Hexyl benzoate
  • 4-09-00-00293 (Beilstein Handbook Reference)
  • AI3-02064
  • Benzoic acid, hexyl ester
  • BRN 2048117
  • EINECS 229-856-5
  • FEMA No. 3691
  • Hexyl benzoate
  • Hexylester kyseliny benzoove
  • Hexylester kyseliny benzoove [Czech]
  • HSDB 6031
  • n-Hexylbenzoate
  • UNII-VR3C36EKJR

Systematic Names

  • Benzoic acid, hexyl ester
  • Hexyl benzoate

Superlist Name

  • Hexyl benzoate

Registry Numbers

CAS Registry Number

  • 6789-88-4

FDA UNII

  • VR3C36EKJR

System Generated Number

  • 0006789884

Structure Descriptors

InChI

1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3

InChIKey

UUGLJVMIFJNVFH-UHFFFAOYSA-N

Smiles

c1(C(=O)OCCCCCC)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 21mL/kg (21mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat LD50 oral 12300mg/kg (12300mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 272 deg C   EXP
log P (octanol-water) 4.280 (none)   EST
Atmospheric OH Rate Constant 8.02E-12 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.