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Substance Name: Propyl hexanoate
RN: 626-77-7
UNII: 30A840S94U
InChIKey: HTUIWRWYYVBCFT-UHFFFAOYSA-N

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
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Names and Synonyms

Name of Substance

  • Propyl hexanoate

Synonyms

  • AI3-06014
  • EINECS 210-963-0
  • FEMA No. 2949
  • Hexanoic acid, propyl ester
  • NSC 53784
  • Propyl caproate
  • Propyl hexanoate
  • Propyl hexanoate (natural)
  • UNII-30A840S94U

Systematic Names

  • Hexanoic acid, propyl ester
  • Propyl hexanoate

Superlist Name

  • Propyl hexanoate

Registry Numbers

CAS Registry Number

  • 626-77-7

FDA UNII

  • 30A840S94U

System Generated Number

  • 0000626777

Structure Descriptors

InChI

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

InChIKey

HTUIWRWYYVBCFT-UHFFFAOYSA-N

Smiles

C(C(OCCC)=O)CCCC

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -6.87E+01 deg C   EXP
Boiling Point 187 deg C   EXP
log P (octanol-water) 3.320 (none)   EST
Water Solubility 102 mg/L 25 EST
Vapor Pressure 2 mm Hg 43 EXP
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.