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Substance Name: Hexyl butyrate
RN: 2639-63-6
UNII: 74HY6P24G7
InChIKey: XAPCMTMQBXLDBB-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C10-H20-O2

Molecular Weight

  • 172.266
 
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Names and Synonyms

Name of Substance

  • Hexyl butyrate

Synonyms

  • 1-Hexyl butyrate
  • 4-02-00-00791 (Beilstein Handbook Reference)
  • AI3-33290
  • BRN 1754469
  • Butanoic acid, hexyl ester
  • Butyric acid, hexyl ester
  • EINECS 220-136-6
  • FEMA No. 2568
  • Hexyl butanoate
  • Hexyl butyrate
  • Hexyl butyrate (natural)
  • n-Hexyl butanoate
  • n-Hexyl butyrate
  • n-Hexyl n-butanoate
  • UNII-74HY6P24G7

Systematic Names

  • Butanoic acid, hexyl ester
  • Butyric acid, hexyl ester
  • Hexyl butyrate

Superlist Name

  • Hexyl butyrate

Registry Numbers

CAS Registry Number

  • 2639-63-6

FDA UNII

  • 74HY6P24G7

System Generated Number

  • 0002639636

Structure Descriptors

InChI

1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3

InChIKey

XAPCMTMQBXLDBB-UHFFFAOYSA-N

Smiles

C(OCCCCCC)(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. 815, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 815, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -7.80E+01 deg C   EXP
Boiling Point 208 deg C   EXP
log P (octanol-water) 3.810 (none)   EST
Atmospheric OH Rate Constant 9.07E-12 cm3/molecule-sec 25 EST

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