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Molecule
Phytol
CAS: 150-86-7 · C20H40O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 150-86-7
- Molecular Formula
- C20H40O
- Molecular Mass
- 296.54 g/mol
Identifiers
CAS Registry Number
150-86-7
SMILES
C/C(=CCO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
InChI Key
BOTWFXYSPFMFNR-PYDDKJGSSA-N
InChI
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1
Names and Synonyms
- Phytol Synonym
- 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)- Synonym
- Phytol Synonym
- 2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]- Synonym
- (2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol Synonym
- 3,7,11,15-Tetramethylhexadec-2-en-1-ol Synonym
- trans-Phytol Synonym
- (E)-Phytol Synonym
- (7R,11R,2E)-Phytol Synonym
- (E,R,R)-Phytol Synonym
- (7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.54 g/mol | CAS Common Chemistry |
| 296.539 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.864 g/cm3 @ 0 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Phytol | CAS Common Chemistry |
| Boiling Point | 203.5 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=C(C)CCCC(C)CCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3/b20-15+/t18-,19-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=BOTWFXYSPFMFNR-PYDDKJGSSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Phytol | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 13 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 6.364100000000007 | RDKit |
| 6.3641 | RDKit | |
| Molar Refractivity | 95.56180000000009 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 296.3079159 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 296.54 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H40O.
