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Substance Name: 4-Hexanolide
RN: 695-06-7
UNII: J16NAT1G41
InChIKey: JBFHTYHTHYHCDJ-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C6-H10-O2

Molecular Weight

  • 114.143
 
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Names and Synonyms

Name of Substance

  • 4-Hexanolide

Synonyms

  • 2(3H)-Furanone, 5-ethyldihydro-
  • 4-Ethyl-4-butanolide
  • 4-Ethyl-4-hydroxybutanoic acid lactone
  • 4-Hexanolide
  • 4-Hydroxyhexanoic acid lactone
  • 5-17-09-00040 (Beilstein Handbook Reference)
  • 5-Ethyldihydro-2(3H)-furanone
  • 5-Ethyltetrahydro-2-furanone
  • 6-Caprolactone
  • AI3-36655
  • BRN 0107260
  • EINECS 211-778-8
  • FEMA No. 2556
  • gamma-Caprolactone
  • gamma-Ethyl-n-butyrolactone
  • gamma-Ethylbutyrolactone
  • gamma-Hexalactone
  • gamma-Hexanolactone
  • Hexanoic acid, 4-hydroxy-, gamma-lactone
  • Hexanolide-1,4
  • NSC 134769
  • NSC 24255
  • Tonkalide
  • Toukalide
  • UNII-J16NAT1G41

Systematic Names

  • 2(3H)-Furanone, 5-ethyldihydro-
  • Hexan-4-olide

Superlist Name

  • gamma-Hexalactone

Registry Numbers

CAS Registry Number

  • 695-06-7

FDA UNII

  • J16NAT1G41

Other Registry Number

  • 57129-70-1

System Generated Number

  • 0000695067

Structure Descriptors

InChI

1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3

InChIKey

JBFHTYHTHYHCDJ-UHFFFAOYSA-N

Smiles

O1[C@@H](CCC1=O)CC

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. 794, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 794, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.80E+01 deg C   EXP
Boiling Point 215.5 deg C   EXP
log P (octanol-water) 0.600 (none)   EST
Atmospheric OH Rate Constant 5.45E-12 cm3/molecule-sec 25 EST

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