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Substance Name: Hexyl isobutyrate
RN: 2349-07-7
UNII: 5FC79GHU69
InChIKey: CYHBDKTZDLSRMY-UHFFFAOYSA-N

Classification Codes

  • Natural Product
  • Skin / Eye Irritant

Molecular Formula

  • C10-H20-O2

Molecular Weight

  • 172.266
 
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Names and Synonyms

Name of Substance

  • Hexyl isobutyrate

Synonyms

  • 1-Hexyl isobutyrate
  • AI3-19791
  • BRN 2075011
  • EINECS 219-075-8
  • FEMA No. 3172
  • Hexyl 2-methylpropanoate
  • Hexyl 2-methylpropionate
  • Hexyl isobutanoate
  • Hexyl isobutyrate
  • Hexyl isobutyrate (natural)
  • Isobutyric acid, hexyl ester
  • n-Hexyl isobutanoate
  • n-Hexyl isobutyrate
  • NSC 46108
  • Propanoic acid, 2-methyl-, hexyl ester
  • UNII-5FC79GHU69

Systematic Names

  • Hexyl isobutyrate
  • Isobutyric acid, hexyl ester
  • Propanoic acid, 2-methyl-, hexyl ester

Superlist Name

  • Hexyl isobutyrate

Registry Numbers

CAS Registry Number

  • 2349-07-7

FDA UNII

  • 5FC79GHU69

System Generated Number

  • 0002349077

Structure Descriptors

InChI

1S/C10H20O2/c1-4-5-6-7-8-12-10(11)9(2)3/h9H,4-8H2,1-3H3

InChIKey

CYHBDKTZDLSRMY-UHFFFAOYSA-N

Smiles

O(C(C(C)C)=O)CCCCCC

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 719, 1982.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Chemical Toxicology. Vol. 20, Pg. 719, 1982.