Phellandrene

C10H16CAS 99-83-2136.24 g/mol

Open in Covalent MOL file
Alkene

Properties

Molecular formula
C10H16
Molar mass
136.24 g/mol
Exact mass
136.1252 Da
Density
0.848 g/mL (at 15 °C)
Melting point
below 25 °C
Boiling point
172 °C
logP
3.16Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 0
Rotatable bonds
1

Hazards

Danger
Flammable (GHS02)Health Hazard (GHS08)

Aggregated from 1,722 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P280, P301+P316, P303+P361+P353, P331, P370+P378, P403+P235, P405, P501

Identifiers

CAS number
99-83-2
SMILES
CC1=CCC(C(C)C)C=C1
InChIKey
OGLDWXZKYODSOB-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 5.97 (d, J = 10.0 Hz, 1H), 5.71 (dd, J = 10.0, 6.8 Hz, 1H), 5.49 (t, J = 6.8 Hz, 1H), 1.99 (m, J = 6.9 Hz, 2H), 1.99 (m, J = 7.0 Hz, 1H), 1.71 (s, 3H), 1.65 (m, J = 7.0 Hz, 1H), 0.86 (d, J = 7.0 Hz, 6H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 135.5, 131.7, 125.1, 121.4, 47.3, 30.3, 29.7, 20.3, 17.2.
[M + H]+
[M + H]+ Calcd for C10H17 137.1325
[M + Na]+
[M + Na]+ Calcd for C10H16Na 159.1144
[M − H]−
[M − H]− Calcd for C10H15 135.1179
Elemental analysis
Anal. Calcd for C10H16: C, 88.16; H, 11.84.

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Names and synonyms

11 names
  • 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-
  • p-Mentha-1,5-diene
  • 2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene
  • α-Phellandrene
  • 5-Isopropyl-2-methyl-1,3-cyclohexadiene
  • Menthadiene
  • (±)-α-Phellandrene
  • alpha-Phellandrene
  • 6-Isopropyl-3-methyl-1,3-Cyclohexadiene
  • Alda-364
  • 2-Methyl-5-propan-2-ylcyclohexa-1,3-diene

Work with Phellandrene

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

(-)-α-Phellandrene4221-98-1Defined stereoisomer

Similar compounds

β-Phellandrene555-10-239 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Myrcene123-35-3 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

Elsewhere

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