β-Humulene - CAS 116-04-1
Catalog: |
BB003696 |
Product Name: |
β-Humulene |
CAS: |
116-04-1 |
Synonyms: |
(1E,5Z)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene |
IUPAC Name: | (1E,5E)-1,4,4-trimethyl-8-methylidenecycloundeca-1,5-diene |
Description: | β-Humulene (CAS# 116-04-1) is an essential oil component, found to have bactericidal activity. |
Molecular Weight: | 204.35 |
Molecular Formula: | C15H24 |
Canonical SMILES: | CC1=CCC(C=CCC(=C)CCC1)(C)C |
InChI: | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6,10-11H,1,5,7-9,12H2,2-4H3/b11-6-,14-10+ |
InChI Key: | HAVYZKHVTLAPDZ-HNPFEXMKSA-N |
Purity: | 95 % |
Density: | 0.89 g/mL at 20 °C (lit.) |
MDL: | MFCD00210051 |
LogP: | 5.03540 |
Publication Number | Title | Priority Date |
EP-2254856-A1 | Photolabile fragrance storage substances | 20080328 |
WO-2009118219-A1 | Photolabile fragrance storage substances | 20080328 |
PMID | Publication Date | Title | Journal |
20877232 | 20100914 | Chemical analysis and biological activity of the essential oils of two valerianaceous species from China: Nardostachys chinensis and Valeriana officinalis | Molecules (Basel, Switzerland) |
Complexity: | 276 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 2 |
Exact Mass: | 204.187800766 |
Formal Charge: | 0 |
Heavy Atom Count: | 15 |
Hydrogen Bond Acceptor Count: | 0 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 204.187800766 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 0 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 4.8 |
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