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Molecule
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
Identifiers
CAS Registry Number
2078-54-8
SMILES
CC(C)c1cccc(C(C)C)c1O
InChI Key
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
Names and Synonyms
- Propofol Synonym
- Anepol Synonym
- Vetofol Synonym
- PropVet Synonym
- Plofed Synonym
- Phenol, 2,6-bis(1-methylethyl)- Synonym
- Phenol, 2,6-diisopropyl- Synonym
- 2,6-Bis(1-methylethyl)phenol Synonym
- 2,6-Diisopropylphenol Synonym
- ICI 35868 Synonym
- Diprivan Synonym
- Propofol Synonym
- 2,6-Bis(isopropyl)phenol Synonym
- PD 18215 Synonym
- Diprivan 10 Synonym
- Disoprivan Synonym
- Recofol Synonym
- Diprofol Synonym
- Diprifusor Synonym
- Propofol-lipuro Synonym
- Rapinovet Synonym
- NSC 5105 Synonym
- Ampofol Synonym
- Ivofol Synonym
- Disoprofol Synonym
- Pofol Synonym
- Pronest Synonym
- Propovan Synonym
- Fresofol Synonym
- Aquafol Synonym
- Propoclear Synonym
- 2,6-Di(propan-2-yl)phenol Synonym
- Propolipid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999995 g/mol | RDKit | |
| 178.275 g/mol | RDKit | |
| Density | 1.54 g/cm³ | CAS Common Chemistry |
| 1.540 g/cm3 @ 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 |
| 3.639 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 56.28480000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 178.27 g/mol; density = 1.540 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
