Amylmetacresol

C₁₂H₁₈OCAS 1300-94-3178.27 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₁₂H₁₈O
Molar mass: 178.27 g/mol
Exact mass: 178.1358 Da
Melting point: 24 °C
Boiling point: 119–122 °C (at 10 Torr)
logP: 3.43Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 4

Hazards

Danger

H302 Harmful if swallowed100% of notifiers
H314 Causes severe skin burns and eye damage16.7% of notifiers
H361 Suspected of damaging fertility or the unborn child16.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects14.6% of notifiers

Aggregated from 48 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P264, P270, P273, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P318, P321, P330, P363, P391, P405, P501

Identifiers

CAS number

1300-94-3

SMILES

CCCCCc1ccc(C)cc1O

InChIKey

CKGWFZQGEQJZIL-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.99 (d, J = 7.7 Hz, 1H), 6.67 (dd, J = 7.7, 1.6 Hz, 1H), 6.56 (d, J = 1.6 Hz, 1H), 5.30 (br s, 1H), 2.63 (t, J = 7.0 Hz, 2H), 2.35 (s, 3H), 1.62 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 0.86 (t, J = 7.0 Hz, 3H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 154.6, 136.3, 129.1, 128.4, 121.6, 116.2, 36.1, 32.1, 32.1, 23.1, 19.8, 14.0.

[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.