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Substance Name: n-Amyl butyrate
RN: 540-18-1
UNII: 3Q2JP0VD8J
InChIKey: CFNJLPHOBMVMNS-UHFFFAOYSA-N

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
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Names and Synonyms

Name of Substance

  • n-Amyl butyrate

Synonyms

  • 1-Pentyl butyrate
  • 4-02-00-00790 (Beilstein Handbook Reference)
  • AI3-06124
  • Amyl butanoate
  • Amyl butyrate
  • Amyl butyrate (natural)
  • BRN 1752307
  • Butanoic acid, pentyl ester
  • Butyric acid, pentyl ester
  • EINECS 208-739-2
  • FEMA No. 2059
  • n-Amyl butyrate
  • n-Pentyl butanoate
  • n-Pentyl butyrate
  • n-Pentyl n-butyrate
  • NSC 7935
  • Pentyl butanoate
  • Pentyl butyrate
  • UNII-3Q2JP0VD8J

Systematic Names

  • Butanoic acid, pentyl ester
  • Butyric acid, pentyl ester
  • Pentyl butyrate

Superlist Name

  • Amyl butyrate

Registry Numbers

CAS Registry Number

  • 540-18-1

FDA UNII

  • 3Q2JP0VD8J

System Generated Number

  • 0000540181

Structure Descriptors

InChI

1S/C9H18O2/c1-3-5-6-8-11-9(10)7-4-2/h3-8H2,1-2H3

InChIKey

CFNJLPHOBMVMNS-UHFFFAOYSA-N

Smiles

C(OCCCCC)(CCC)=O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LD50 oral 11950mg/kg (11950mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: ATAXIA
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.
rat LD50 oral 12210mg/kg (12210mg/kg) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SKIN AND APPENDAGES (SKIN): HAIR: OTHER
Food and Cosmetics Toxicology. Vol. 2, Pg. 327, 1964.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.32E+01 deg C   EXP
Boiling Point 186.4 deg C   EXP
log P (octanol-water) 3.320 (none)   EST
Water Solubility 60 mg/L 20 EXP
Vapor Pressure 0.569 mm Hg 25 EST
Henry's Law Constant 9.60E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.65E-12 cm3/molecule-sec 25 EST

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