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Substance Name: n-Butyl n-butyrate
RN: 109-21-7
UNII: 1BHV00T1M4
InChIKey: XUPYJHCZDLZNFP-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H16-O2

Molecular Weight

  • 144.212
 
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Names and Synonyms

Name of Substance

  • n-Butyl n-butyrate

Synonyms

  • 1-Butyl butyrate
  • 4-02-00-00789 (Beilstein Handbook Reference)
  • AI3-06125
  • BRN 1747101
  • Butanoic acid, butyl ester
  • Butyl butanoate
  • Butyl butylate
  • Butyl butyrate
  • Butyl butyrate (natural)
  • Butyric acid, butyl ester
  • CCRIS 6551
  • EINECS 203-656-8
  • FEMA No. 2186
  • n-Butyl butanoate
  • n-Butyl butyrate
  • n-Butyl n-butyrate
  • NSC 8458
  • UNII-1BHV00T1M4

Systematic Names

  • Butanoic acid, butyl ester
  • Butyl butyrate
  • Butyric acid, butyl ester

Superlist Names

  • Butanoic acid, butyl ester
  • Butyl butyrate
  • n-Butyl butyrate

Registry Numbers

CAS Registry Number

  • 109-21-7

FDA UNII

  • 1BHV00T1M4

System Generated Number

  • 0000109217

Structure Descriptors

InChI

1S/C8H16O2/c1-3-5-7-10-8(9)6-4-2/h3-7H2,1-2H3

InChIKey

XUPYJHCZDLZNFP-UHFFFAOYSA-N

Smiles

O(C(CCC)=O)CCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 8900mg/kg (8900mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.
rabbit LD50 oral 9520mg/kg (9520mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.
rat LD50 intraperitoneal 2300mg/kg (2300mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 521, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -9.15E+01 deg C   EXP
Boiling Point 166 deg C   EXP
log P (octanol-water) 2.830 (none)   EST
Water Solubility 500 mg/L 20 EXP
Vapor Pressure 1.81 mm Hg 25 EXP
Henry's Law Constant 6.87E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.06E-11 cm3/molecule-sec 25 EXP

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