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Substance Name: 3-Octanol
RN: 589-98-0
UNII: 73DZ0U3U1E
InChIKey: NMRPBPVERJPACX-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H18-O

Molecular Weight

  • 130.229
 
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Names and Synonyms

Name of Substance

  • 3-Octanol

Synonyms

  • 1-Ethylhexanol
  • 3-Octanol (natural)
  • AI3-37213
  • Amyl ethyl carbinol
  • Amylethylcarbinol
  • D-n-Octanol
  • EINECS 209-667-4
  • EINECS 243-713-4
  • Ethyl amyl carbinol
  • Ethyl-n-amylcarbinol
  • Ethylamylcarbinol
  • FEMA No. 3581
  • Octanol-3
  • UNII-73DZ0U3U1E

Systematic Names

  • (1)-Octan-3-ol
  • 3-Octanol

Superlist Name

  • 3-Octanol

Registry Numbers

CAS Registry Number

  • 589-98-0

FDA UNII

  • 73DZ0U3U1E

Other Registry Number

  • 20296-29-1

System Generated Number

  • 0000589980

Structure Descriptors

InChI

1S/C8H18O/c1-3-5-6-7-8(9)4-2/h8-9H,3-7H2,1-2H3

InChIKey

NMRPBPVERJPACX-UHFFFAOYSA-N

Smiles

C([C@@H](CC)O)CCCC

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. 881, 1979.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.50E+01 deg C   EXP
Boiling Point 171 deg C   EXP
log P (octanol-water) 2.730 (none)   EST
Water Solubility 1380 mg/L 25 EST
Vapor Pressure 0.256 mm Hg 25 EXP
Henry's Law Constant 3.10E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.73E-11 cm3/molecule-sec 25 EST

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