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Substance Name: 3-Methylhexane
RN: 589-34-4
UNII: 1J3ZK6L6VY
InChIKey: VLJXXKKOSFGPHI-UHFFFAOYSA-N

Note

  • A biliary biomarker for cholangiocarcinoma.

Molecular Formula

  • C7-H16

Molecular Weight

  • 100.203
 
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Names and Synonyms

Name of Substance

  • 3-Methylhexane

Synonyms

  • 2-Ethylpentane
  • 3-Methylhexane
  • EINECS 209-643-3
  • NSC 73937
  • UNII-1J3ZK6L6VY

Systematic Names

  • 3-Methylhexane
  • Hexane, 3-methyl-

Superlist Names

  • 3-Methylhexane
  • Hexane, 3-methyl-

Registry Numbers

CAS Registry Number

  • 589-34-4

FDA UNII

  • 1J3ZK6L6VY

Other Registry Number

  • 116502-45-5

System Generated Number

  • 0000589344

Structure Descriptors

InChI

InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3

InChIKey

VLJXXKKOSFGPHI-UHFFFAOYSA-N

Smiles

CCCC(C)CC

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.19E+02 deg C   EXP
Boiling Point 91 deg C   EXP
log P (octanol-water) 3.710 (none)   EST
Water Solubility 4.95 mg/L 25 EXP
Vapor Pressure 61.5 mm Hg 25 EXP
Henry's Law Constant 1.640 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.15E-12 cm3/molecule-sec 25 EST

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