Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Propyl isovalerate
RN: 557-00-6
UNII: 802KM69CKR
InChIKey: LSJMDWFAADPNAX-UHFFFAOYSA-N

Molecular Formula

  • C8-H16-O2

Molecular Weight

  • 144.212
 
* denotes mobile formatted website

Links to Resources

NLM Resources (File Locators)

Regulatory Agencies (Superlist Locators)

Other Resources (Internet Locators)


Search for this InChIKey on the Web

Names and Synonyms

Results Name

  • Propyl isovalerate

Name of Substance

  • Propyl isovalerate

Synonyms

  • 4-02-00-00898 (Beilstein Handbook Reference)
  • AI3-33613
  • BRN 1747146
  • Butanoic acid, 3-methyl-, propyl ester
  • EINECS 209-148-2
  • FEMA No. 2960
  • Isovaleric acid, propyl ester
  • Propyl 3-methylbutanoate
  • Propyl 3-methylbutyrate
  • Propyl isopentanoate
  • Propyl isovalerate
  • Propyl isovalerate (natural)
  • Propyl isovalerianate
  • UNII-802KM69CKR

Systematic Names

  • Butanoic acid, 3-methyl-, propyl ester (9CI)
  • Isovaleric acid, propyl ester
  • Propyl isovalerate

Superlist Name

  • Propyl isovalerate

Registry Numbers

CAS Registry Number

  • 557-00-6

FDA UNII

  • 802KM69CKR

System Generated Number

  • 0000557006

Structure Descriptors

InChI

1S/C8H16O2/c1-4-5-10-8(9)6-7(2)3/h7H,4-6H2,1-3H3

InChIKey

LSJMDWFAADPNAX-UHFFFAOYSA-N

Smiles

C(C(OCCC)=O)C(C)C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 oral 8222mg/kg (8222mg/kg)   Industrial Medicine and Surgery. Vol. 41, Pg. 31, 1972.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 155.9 deg C   EXP
log P (octanol-water) 2.760 (none)   EST
Water Solubility 357 mg/L 25 EST
Vapor Pressure 2.59 mm Hg 25 EXP
Henry's Law Constant 7.23E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.23E-12 cm3/molecule-sec 25 EST

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