β-Phellandrene

C₁₀H₁₆CAS 555-10-2136.24 g/mol

Open in Covalent MOL file

Alkene

Properties

Molecular formula: C₁₀H₁₆
Molar mass: 136.24 g/mol
Exact mass: 136.1252 Da
Density: 0.85 g/mL
Boiling point: 171.5 °C
Flash point: 48.9 °C
logP: 3.16Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 0
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vapor100% of notifiers
H304 May be fatal if swallowed and enters airways99.5% of notifiers

Aggregated from 395 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

555-10-2

SMILES

C=C1C=CC(C(C)C)CC1

InChIKey

LFJQCDVYDGGFCH-UHFFFAOYSA-N

InChI

InChI=1S/C10H16/c1-8(2)10-6-4-9(3)5-7-10/h4,6,8,10H,3,5,7H2,1-2H3

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), 4.88 (d, J = 1.4 Hz, 1H), 4.80 (d, J = 1.4 Hz, 1H), 1.99 (quint, J = 7.0 Hz, 1H), 1.99 (t, J = 7.0 Hz, 2H), 1.65 (m, J = 7.0 Hz, 1H), 1.61 (q, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 149.3, 135.5, 121.4, 109.0, 47.3, 29.7, 28.9, 24.3, 20.2.

[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.