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Propofol
CAS: 2078-54-8 | C12H18O
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2078-54-8
Molecular Formula:
C12H18O
Molecular Mass:
178.27 g/mol
Names and Synonyms:
Propofol
Anepol
Vetofol
PropVet
Plofed
Phenol, 2,6-bis(1-methylethyl)-
Phenol, 2,6-diisopropyl-
2,6-Bis(1-methylethyl)phenol
2,6-Diisopropylphenol
ICI 35868
Diprivan
Propofol
2,6-Bis(isopropyl)phenol
PD 18215
Diprivan 10
Disoprivan
Recofol
Diprofol
Diprifusor
Propofol-lipuro
Rapinovet
NSC 5105
Ampofol
Ivofol
Disoprofol
Pofol
Pronest
Propovan
Fresofol
Aquafol
Propoclear
2,6-Di(propan-2-yl)phenol
Propolipid
Identifiers:
SMILES:
CC(C)c1cccc(C(C)C)c1O
InChI:
InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3
Key Properties
Boiling Point
242 °C
CAS Common Chemistry
Melting Point
18 °C
CAS Common Chemistry
Density
1.54 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999995 g/mol | RDKit | |
| 178.135765196 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.540 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 242 °C | CAS Common Chemistry |
| Canonical SMILES | OC=1C(=CC=CC1C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-8(2)10-6-5-7-11(9(3)4)12(10)13/h5-9,13H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=OLBCVFGFOZPWHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 18 °C | CAS Common Chemistry |
| Name | Propofol | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 3.6390000000000025 | RDKit |
| Molar Refractivity | 56.28480000000004 | RDKit |
