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Substance Name: Myrcene
RN: 123-35-3
UNII: 3M39CZS25B
InChIKey: UAHWPYUMFXYFJY-UHFFFAOYSA-N

Note

  • Beta-myrcene found in oil of bay, verbenea, hops, etc.

Molecular Formula

  • C10-H16

Molecular Weight

  • 136.236
 

Classification Codes

  • Natural Product
  • Reproductive Effect
  • Skin / Eye Irritant
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Names and Synonyms

Name of Substance

  • Myrcene

Synonyms

  • 1,6-Octadiene, 7-methyl-3-methylene-
  • 2-Methyl-6-methylene-2,7-octadiene
  • 3-Methylene-7-methyl-1,6-octadiene
  • 4-01-00-01108 (Beilstein Handbook Reference)
  • 7-Methyl-3-methylene-1,6-octadiene
  • AI3-00738
  • beta-Geraniolene
  • BRN 1719990
  • CCRIS 3725
  • EC 204-622-5
  • EINECS 204-622-5
  • FEMA No. 2762
  • HSDB 1258
  • Myrcene
  • Myrcene (natural)
  • NSC 406264
  • UNII-3M39CZS25B

Systematic Names

  • 1,6-Octadiene, 7-methyl-3-methylene-
  • 7-Methyl-3-methyleneocta-1,6-diene
  • beta-Myrcene

Superlist Names

  • 1,6-Octadiene, 7-methyl-3-methylene-
  • Myrcene

Registry Numbers

CAS Registry Number

  • 123-35-3

FDA UNII

  • 3M39CZS25B

Other Registry Number

  • 2153-31-3

System Generated Number

  • 0000123353

Structure Descriptors

InChI

1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5,7H,1,4,6,8H2,2-3H3

InChIKey

UAHWPYUMFXYFJY-UHFFFAOYSA-N

Smiles

C(CC\C=C(\C)C)(C=C)=C

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 615, 1976.
rat LD50 oral > 5gm/kg (5000mg/kg)   Food and Cosmetics Toxicology. Vol. 14, Pg. 615, 1976.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.00E+01 deg C   EXP
Boiling Point 167 deg C   EXP
log P (octanol-water) 4.17 (none)   EXP
Water Solubility 5.6 mg/L 25 EXP
Vapor Pressure 2.01 mm Hg 25 EXP
Henry's Law Constant 0.064 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 2.15E-10 cm3/molecule-sec 25 EXP

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