α-Ethyl-α-methylbenzenepropanol

C₁₂H₁₈OCAS 10415-87-9178.28 g/mol

Properties

Molecular formula: C₁₂H₁₈O
Molar mass: 178.28 g/mol
Exact mass: 178.1358 Da
Density: 0.9552 g/mL (at 20 °C)
Melting point: 3 °C
Boiling point: 253–255 °C
logP: 2.78Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Not classified as hazardous under GHS by 1,637 ECHA notifiers. Aggregated from 1,637 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Identifiers

CAS number

10415-87-9

SMILES

CCC(C)(O)CCc1ccccc1

InChIKey

AEJRTNBCFUOSEM-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O/c1-3-12(2,13)10-9-11-7-5-4-6-8-11/h4-8,13H,3,9-10H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 7.30 (m, J = 7.7 Hz, 2H), 7.22 (m, J = 7.7, 1.6 Hz, 2H), 7.19 (m, J = 7.7, 1.6 Hz, 1H), 2.63 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.98 (t, J = 7.0 Hz, 2H), 1.63 (q, J = 7.0 Hz, 2H), 1.22 (s, 3H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 144.1, 128.3, 127.8, 125.6, 71.9, 44.4, 35.4, 27.6, 27.4, 5.3.

[M + H]+

[M + H]+ Calcd for C12H19O 179.1430

[M + Na]+

[M + Na]+ Calcd for C12H18NaO 201.1250

[M − H]−

[M − H]− Calcd for C12H17O 177.1285

Elemental analysis

Anal. Calcd for C12H18O: C, 80.85; H, 10.18.