Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Isoamyl benzoate
RN: 94-46-2
UNII: 0AY72CK43K
InChIKey: MLLAPOCBLWUFAP-UHFFFAOYSA-N

Classification Codes

  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C12-H16-O2

Molecular Weight

  • 192.256
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Name of Substance

  • Isoamyl benzoate

Synonyms

  • 1-(3-Methyl)butyl benzoate
  • 1-Butanol, 3-methyl-, benzoate
  • 3-Methyl-1-butyl benzoate
  • 3-Methylbutyl benzoate
  • 4-09-00-00292 (Beilstein Handbook Reference)
  • AI3-01966
  • Benzoic acid, 1-(3-methyl)butyl ester
  • Benzoic acid, isopentyl ester
  • BRN 1946447
  • EINECS 202-334-4
  • FEMA No. 2058
  • Isoamyl benzoate
  • Isoamyl benzoate (natural)
  • Isopentyl alcohol, benzoate
  • Isopentyl benzoate
  • NSC 9284
  • UNII-0AY72CK43K

Systematic Names

  • 1-Butanol, 3-methyl-, 1-benzoate
  • 1-Butanol, 3-methyl-, benzoate
  • Benzoic acid, isopentyl ester
  • Isopentyl alcohol, benzoate (6CI,8CI)
  • Isopentyl benzoate

Superlist Name

  • Isoamyl benzoate

Registry Numbers

CAS Registry Number

  • 94-46-2

FDA UNII

  • 0AY72CK43K

System Generated Number

  • 0000094462

Structure Descriptors

InChI

1S/C12H16O2/c1-10(2)8-9-14-12(13)11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3

InChIKey

MLLAPOCBLWUFAP-UHFFFAOYSA-N

Smiles

c1(C(OCCC(C)C)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 11, Pg. 495, 1973.
rat LD50 oral 6330mg/kg (6330mg/kg)   Food and Cosmetics Toxicology. Vol. 11, Pg. 495, 1973.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 261 deg C   EXP
log P (octanol-water) 4.15 (none)   EXP
Water Solubility 13.7 mg/L 25 EST
Henry's Law Constant 1.08E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.60E-12 cm3/molecule-sec 25 EST

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