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Substance Name: Butyl caprylate
RN: 626-82-4
UNII: EBK588Q27T
InChIKey: RPRPDTXKGSIXMD-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C10-H20-O2

Molecular Weight

  • 172.266
 
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Names and Synonyms

Name of Substance

  • Butyl caprylate

Synonyms

  • 4-02-00-00922 (Beilstein Handbook Reference)
  • AI3-06129
  • BRN 1754426
  • Butyl caproate
  • Butyl caproate (natural)
  • Butyl hexanoate
  • EINECS 210-964-6
  • FEMA No. 2201
  • Hexanoic acid, butyl ester
  • n-Butyl hexanoate
  • NSC 4022
  • UNII-EBK588Q27T

Systematic Names

  • Butyl hexanoate
  • Hexanoic acid, butyl ester

Superlist Name

  • Butyl hexanoate

Registry Numbers

CAS Registry Number

  • 626-82-4

FDA UNII

  • EBK588Q27T

System Generated Number

  • 0000626824

Structure Descriptors

InChI

1S/C10H20O2/c1-3-5-7-8-10(11)12-9-6-4-2/h3-9H2,1-2H3

InChIKey

RPRPDTXKGSIXMD-UHFFFAOYSA-N

Smiles

C(C(OCCCC)=O)CCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 21, Pg. 653, 1983.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 21, Pg. 653, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -6.43E+01 deg C   EXP
Boiling Point 208 deg C   EXP
log P (octanol-water) 3.810 (none)   EST
Water Solubility 33.4 mg/L 25 EST
Vapor Pressure 0.211 mm Hg 25 EST
Henry's Law Constant 1.27E-03 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.07E-12 cm3/molecule-sec 25 EST

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