Dodecanol

C₁₂H₂₆OCAS 112-53-8186.34 g/mol

Open in Covalent MOL file

Alcohol

Properties

Molecular formula: C₁₂H₂₆O
Molar mass: 186.34 g/mol
Exact mass: 186.1984 Da
Density: 0.8309 g/mL (at 24 °C)
Melting point: 24 °C
Boiling point: 259 °C
Critical temperature: 445.6 °C (718.7 K)ChemSep
Critical pressure: 19.54 barChemSep
Acentric factor: 0.656ChemSep
Enthalpy of formation (gas): −439.60 kJ/molChemSep
Flash point: 121 °C (closed cup)
Water solubility: 4 mg/L (25 °C)
logP: 3.90Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 10

Hazards

Warning

H319 Causes serious eye irritation83.8% of notifiers
H400 Very toxic to aquatic life85.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects14% of notifiers
H411 Toxic to aquatic life with long lasting effects24.8% of notifiers

Aggregated from 3,888 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P273, P280, P305+P351+P338, P337+P317, P391, P501

Identifiers

CAS number

112-53-8

SMILES

CCCCCCCCCCCCO

InChIKey

LQZZUXJYWNFBMV-UHFFFAOYSA-N

InChI

InChI=1S/C12H26O/c1-2-3-4-5-6-7-8-9-10-11-12-13/h13H,2-12H2,1H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 3.62 (t, J = 7.0 Hz, 2H), 2.00 (br s, 1H), 1.63 (quint, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, J = 7.0 Hz, 2H), 1.27 (m, 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 63.0, 33.2, 32.5, 30.3, 30.3, 30.3, 30.3, 30.3, 30.0, 26.3, 23.1, 14.0.

[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.