Propofol

C₁₂H₁₈OCAS 2078-54-8178.27 g/mol

Open in Covalent MOL file

Phenol

Properties

Molecular formula: C₁₂H₁₈O
Molar mass: 178.27 g/mol
Exact mass: 178.1358 Da
Density: 1.54 g/mL (at 20 °C)
Melting point: 18 °C
Boiling point: 242 °C
pKa: 11.1 (20 °C)
Water solubility: insoluble
logP: 3.64Crippen estimate
Polar surface area: 20.2 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation97.5% of notifiers
H319 Causes serious eye irritation97.5% of notifiers
H335 May cause respiratory irritation95.5% of notifiers

Aggregated from 1,494 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

2078-54-8

SMILES

CC(C)c1cccc(C(C)C)c1O

InChIKey

OLBCVFGFOZPWHH-UHFFFAOYSA-N

InChI

InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3

Characterization data

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

¹H NMR

Predicted ¹H NMR (400 MHz, CDCl₃) δ 6.93 (d, J = 7.7 Hz, 2H), 6.75 (t, J = 7.7 Hz, 1H), 5.30 (br s, 1H), 2.89 (sept, J = 7.0 Hz, 2H), 1.21 (d, J = 7.0 Hz, 12H).

¹³C NMR

Predicted ¹³C NMR (101 MHz, CDCl₃) δ 151.3, 135.7, 125.3, 121.0, 38.0, 24.4.

[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.