Skip Navigation
ChemIDplus A TOXNET DATABASE LiteBrowseAdvanced

Substance Name: Isoamyl butyrate
RN: 106-27-4
UNII: 505AFM77VU
InChIKey: PQLMXFQTAMDXIZ-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
* 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

Name of Substance

  • Isoamyl butyrate

Synonyms

  • 3-Methylbutyl butanoate
  • 3-Methylbutyl butyrate
  • 4-02-00-00791 (Beilstein Handbook Reference)
  • AI3-06126
  • BRN 1702557
  • Butanoic acid, 3-methylbutyl ester
  • Butyric acid, isopentyl ester
  • CCRIS 6556
  • EINECS 203-380-8
  • FEMA No. 2060
  • Isoamyl butanoate
  • Isoamyl butyrate
  • Isoamyl butyrate (natural)
  • Isoamyl-n-butyrate
  • Isopentyl alcohol, butyrate
  • Isopentyl butanoate
  • Isopentyl butyrate
  • NSC 6548
  • UNII-505AFM77VU

Systematic Names

  • 3-Methylbutyl butyrate
  • Butanoic acid, 3-methylbutyl ester
  • Butyric acid, isopentyl ester
  • Isoamyl butyrate

Superlist Name

  • Isoamyl butyrate

Registry Numbers

CAS Registry Number

  • 106-27-4

FDA UNII

  • 505AFM77VU

System Generated Number

  • 0000106274

Structure Descriptors

InChI

1S/C9H18O2/c1-4-5-9(10)11-7-6-8(2)3/h8H,4-7H2,1-3H3

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 823, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 823, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.32E+01 deg C   EXP
Boiling Point 179 deg C   EXP
log P (octanol-water) 3.250 (none)   EST
Water Solubility 118 mg/L 25 EST
Vapor Pressure 0.95 mm Hg 20 EXP
Henry's Law Constant 9.60E-04 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.64E-12 cm3/molecule-sec 25 EST

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