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

Note

  • Aggregation pheromone of the brown spiny bug, Clavigralla tomentosicollis.

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C9-H18-O2

Molecular Weight

  • 158.239
 
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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

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

InChIKey

PQLMXFQTAMDXIZ-UHFFFAOYSA-N

Smiles

CCCC(=O)OCCC(C)C

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.