Myrcene

C₁₀H₁₆CAS 123-35-3136.24 g/mol

Open in Covalent MOL file

Alkene

Properties

Molecular formula: C₁₀H₁₆
Molar mass: 136.24 g/mol
Exact mass: 136.1252 Da
Density: 0.794 g/mL (at 20 °C)
Melting point: below −10 °C
Boiling point: 167 °C
Flash point: 39.4 °C
Water solubility: 5.6 mg/L (25 °C)
logP: 3.48Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 4

Hazards

Danger

H226 Flammable liquid and vapor99.8% of notifiers
H304 May be fatal if swallowed and enters airways99% of notifiers
H315 Causes skin irritation85.6% of notifiers
H319 Causes serious eye irritation85.5% of notifiers
H400 Very toxic to aquatic life14.6% of notifiers
H412 Harmful to aquatic life with long lasting effects18.7% of notifiers

Aggregated from 2,180 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P264, P264+P265, P273, P280, P301+P316, P302+P352, P303+P361+P353, P305+P351+P338, P321, P331, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P235, P405, P501

Identifiers

CAS number

123-35-3

SMILES

C=CC(=C)CCC=C(C)C

InChIKey

UAHWPYUMFXYFJY-UHFFFAOYSA-N

InChI

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

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names

1,6-Octadiene, 7-methyl-3-methylene-
Beta-Myrcene
7-Methyl-3-methylene-1,6-octadiene
β-Myrcene
2-Methyl-6-methylene-2,7-octadiene
3-Methylene-7-methyl-1,6-octadiene
β-Geraniolene
NSC 406264

Work with Myrcene

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

β-Farnesene18794-84-882 % similar 2,7-Dimethyl-2,6-octadiene16736-42-846 % similar Squalene111-02-445 % similar Squalene7683-64-945 % similar Sulcatone110-93-043 % similar Geraniol106-24-139 % similar Nerol106-25-239 % similar Thiogeraniol39067-80-639 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

β-Pinene127-91-3 3-Carene13466-78-9 β-Ocimene13877-91-3 1-Methyl-4-prop-1-en-2-ylcyclohexene138-86-3 (-)-Beta-Pinene18172-67-3 (+-)-Alpha-Pinene2437-95-8 Adamantane281-23-2 exo-Tetrahydrodicyclopentadiene2825-82-3

Elsewhere

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