(-)-α-Phellandrene
Properties
- Molecular formula
- C10H16
- Molar mass
- 136.24 g/mol
- Exact mass
- 136.1252 Da
- Density
- 0.8358 g/mL (at 20 °C)
- Boiling point
- 173–175 °C
- logP
- 3.16Crippen estimate
- Polar surface area
- 0.0 Ų
- H-bond donors / acceptors
- 0 / 0
- Rotatable bonds
- 1
- Stereocentres
- Rin SMILES atom order
Hazards
Danger
- H226 Flammable liquid and vapor100% of notifiers
- H304 May be fatal if swallowed and enters airways88.8% of notifiers
- H317 May cause an allergic skin reaction31.1% of notifiers
- H400 Very toxic to aquatic life30.8% of notifiers
- H410 Very toxic to aquatic life with long lasting effects30.8% of notifiers
Aggregated from 347 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P261, P272, P273, P280, P301+P316, P302+P352, P303+P361+P353, P321, P331, P333+P317, P362+P364, P370+P378, P391, P403+P235, P405, P501
Identifiers
CAS number
4221-98-1SMILES
CC1=CC[C@H](C(C)C)C=C1InChIKey
OGLDWXZKYODSOB-SNVBAGLBSA-NInChI
InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4-6,8,10H,7H2,1-3H3/t10-/m1/s1Characterization 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 135.1179Elemental analysis
Anal. Calcd for C10H16: C, 88.16; H, 11.84.Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
13 names · show all
- 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (5R)-
- p-Mentha-1,5-diene, (R)-(-)-
- 1,3-Cyclohexadiene, 2-methyl-5-(1-methylethyl)-, (R)-
- p-Mentha-1,5-diene, (-)-
- (5R)-2-Methyl-5-(1-methylethyl)-1,3-cyclohexadiene
- l-α-Phellandrene
- α-Phellandrene, (-)-
- (-)-(R)-α-Phellandrene
- (R)-(-)-α-Phellandrene
- (R)-α-Phellandrene
- (5R)-2-Methyl-5-propan-2-ylcyclohexa-1,3-diene
- (R)-5-Isopropyl-2-methylcyclohexa-1,3-diene
- alpha-PHELLANDRENE, (-)-
Work with (-)-α-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.
Similar compounds
Tanimoto similarity of circular fingerprints over the whole catalogue.