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Substance Name: Butyl benzoate
RN: 136-60-7
UNII: 1TGZ0D0O8I
InChIKey: XSIFPSYPOVKYCO-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C11-H14-O2

Molecular Weight

  • 178.23
 
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Names and Synonyms

Name of Substance

  • Butyl benzoate
  • n-Butyl benzoate

Synonyms

  • 4-09-00-00290 (Beilstein Handbook Reference)
  • AI3-00521
  • Anthrapole AZ
  • Benzoic acid n-butyl ester
  • Benzoic acid, butyl ester
  • BRN 1867073
  • Butyl benzoate
  • Butylester kyseliny benzoove
  • Butylester kyseliny benzoove [Czech]
  • Dai Cari XBN
  • EINECS 205-252-7
  • HSDB 2089
  • n-Butyl benzoate
  • NSC 8474
  • UNII-1TGZ0D0O8I

Systematic Names

  • Benzoic acid, butyl ester
  • Butyl benzoate

Superlist Names

  • Benzoic acid, butyl ester
  • Butyl benzoate

Registry Numbers

CAS Registry Number

  • 136-60-7

FDA UNII

  • 1TGZ0D0O8I

System Generated Number

  • 0000136607

Structure Descriptors

InChI

1S/C11H14O2/c1-2-3-9-13-11(12)10-7-5-4-6-8-10/h4-8H,2-3,9H2,1H3

InChIKey

XSIFPSYPOVKYCO-UHFFFAOYSA-N

Smiles

c1(C(OCCCC)=O)ccccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 3450mg/kg (3450mg/kg) GASTROINTESTINAL: OTHER CHANGES

BLOOD: HEMORRHAGE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
National Technical Information Service. Vol. OTS0539230,
rabbit LD50 skin 4gm/kg (4000mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 2, Pg. 7, 1975.
rat LD50 oral 735mg/kg (735mg/kg)   Raw Material Data Handbook, Vol.1: Organic Solvents, 1974. Vol. 2, Pg. 7, 1975.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -2.24E+01 deg C   EXP
Boiling Point 250.3 deg C   EXP
log P (octanol-water) 3.84 (none)   EXP
Water Solubility 59 mg/L 25 EXP
Henry's Law Constant 3.97E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 4.94E-12 cm3/molecule-sec 25 EST

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