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Substance Name: 3-Methyleneheptane
RN: 1632-16-2
UNII: 9LQ21Q17WH
InChIKey: XTVRLCUJHGUXCP-UHFFFAOYSA-N

Classification Code

  • Skin / Eye Irritant

Molecular Formula

  • C8-H16

Molecular Weight

  • 112.214
 
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Names and Synonyms

Name of Substance

  • 3-Methyleneheptane

Synonyms

  • 2-Ethyl hexene-1
  • 2-Ethyl-1-hexene
  • 2-Ethylhexene
  • 4-01-00-00884 (Beilstein Handbook Reference)
  • BRN 1733407
  • EINECS 216-636-9
  • Heptane, 3-methylene-
  • NSC 19874
  • UNII-9LQ21Q17WH
  • USAF DO-21

Systematic Names

  • 1-Hexene, 2-ethyl-
  • 2-Ethylhex-1-ene
  • Heptane, 3-methylene-

Registry Numbers

CAS Registry Number

  • 1632-16-2

FDA UNII

  • 9LQ21Q17WH

System Generated Number

  • 0001632162

Structure Descriptors

InChI

1S/C8H16/c1-4-6-7-8(3)5-2/h3-7H2,1-2H3

InChIKey

XTVRLCUJHGUXCP-UHFFFAOYSA-N

Smiles

C(CCCC)(CC)=C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 100mg/kg (100mg/kg)   National Technical Information Service. Vol. AD277-689,
rat LCLo inhalation 4000ppm/4H (4000ppm)   Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 343, 1949.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 120 deg C   EXP
log P (octanol-water) 4.190 (none)   EST
Water Solubility 8.200 mg/L 25 EST
Vapor Pressure 19.7 mm Hg 25 EXP
Henry's Law Constant 0.746 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.64E-11 cm3/molecule-sec 25 EST

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