Cas no 3016-19-1 (Alloocimene)

Alloocimene structure
Alloocimene structure
Product Name:Alloocimene
CAS No:3016-19-1
MF:C10H16
MW:136.23404
CID:310930
Update Time:2024-02-29

Alloocimene Chemical and Physical Properties

Names and Identifiers

    • 2,4,6-Octatriene,2,6-dimethyl-, (4E,6E)-
    • (E,E)-2,6-dimethylocta-2,4,6-triene
    • (E,E)-alloocimene
    • 2,4,6-Octatriene, 2,6-dimethyl-, (E,E)-
    • 2,6-Dimethyl-octa-2,4,6-triene, trans
    • 4-trans-6-trans-alloocimene
    • Alloocimene, trans
    • trans,trans-Alloocimene
    • Alloocimene
    • MDL: MFCD00009278
    • Inchi: InChI=1S/C10H16/c1-5-10(4)8-6-7-9(2)3/h5-8H,1-4H3/b8-6+,10-5+
    • InChI Key: GQVMHMFBVWSSPF-SOYUKNQTSA-N
    • SMILES: C/C=C(\C)/C=C/C=C(C)C

Computed Properties

  • Exact Mass: 136.12528
  • Monoisotopic Mass: 136.125
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 0
  • Heavy Atom Count: 10
  • Rotatable Bond Count: 2
  • Complexity: 165
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count : 0
  • Defined Bond Stereocenter Count: 2
  • Undefined Bond Stereocenter Count: 0
  • Surface Charge: 0
  • Tautomer Count: nothing
  • XLogP3: 4.2
  • Topological Polar Surface Area: 0A^2

Experimental Properties

  • Density: 0.811?g/mL?at 25?°C(lit.)
  • Melting Point: -35.4°C
  • Boiling Point: 73-75?°C14?mm Hg(lit.)
  • Flash Point: 156?°F
  • Refractive Index: n20/D 1.542(lit.)
  • PSA: 0
  • LogP: 3.47500

Alloocimene Security Information

  • WGK Germany:3
  • Hazard Category Code: 22
  • Safety Instruction: 23-24/25
  • FLUKA BRAND F CODES:10-23
  • RTECS:RH2010000
  • Hazardous Material Identification: Xn
  • Risk Phrases:22
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