2,6,8-Trimethyl-4-nonanol

C₁₂H₂₆OCAS 123-17-1186.34 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₁₂H₂₆O
Molar mass: 186.34 g/mol
Exact mass: 186.1984 Da
Boiling point: 225 °C
logP: 3.47Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 6

Hazards

H411 Toxic to aquatic life with long lasting effects37.6% of notifiers

Aggregated from 194 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P273, P391, P501

Identifiers

CAS number

123-17-1

SMILES

CC(C)CC(C)CC(O)CC(C)C

InChIKey

LFEHSRSSAGQWNI-UHFFFAOYSA-N

InChI

InChI=1S/C12H26O/c1-9(2)6-11(5)8-12(13)7-10(3)4/h9-13H,6-8H2,1-5H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 4.02 (quint, J = 7.0 Hz, 1H), 2.00 (br s, 1H), 1.63 (m, J = 7.0 Hz, 2H), 1.63 (m, J = 7.0 Hz, 2H), 1.55 (m, J = 7.0 Hz, 1H), 1.55 (m, J = 7.0 Hz, 1H), 1.55 (m, J = 7.0 Hz, 1H), 1.27 (t, J = 7.0 Hz, 2H), 0.86 (d, J = 7.0 Hz, 6H), 0.86 (d, J = 7.0 Hz, 3H), 0.86 (d, J = 7.0 Hz, 6H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 66.6, 47.3, 46.6, 45.4, 26.0, 23.0, 22.6, 22.6, 22.3, 20.7.

[M + H]+

[M + H]+ Calcd for C12H27O 187.2056

[M + Na]+

[M + Na]+ Calcd for C12H26NaO 209.1876

[M − H]−

[M − H]− Calcd for C12H25O 185.1911

Elemental analysis

Anal. Calcd for C12H26O: C, 77.35; H, 14.06.