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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
Names and Synonyms:
Phytol
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, (2E,7R,11R)-
Phytol
2-Hexadecen-1-ol, 3,7,11,15-tetramethyl-, [R-[R*,R*-(E)]]-
(2E,7R,11R)-3,7,11,15-Tetramethyl-2-hexadecen-1-ol
3,7,11,15-Tetramethylhexadec-2-en-1-ol
trans-Phytol
(E)-Phytol
(7R,11R,2E)-Phytol
(E,R,R)-Phytol
(7R,11R,E)-3,7,11,15-Tetramethylhexadec-2-en-1-ol
Identifiers:
SMILES:
C/C(=CCO)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
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
Key Properties
Boiling Point
203.5 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.86 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 | 296.54 g/mol | CAS Common Chemistry |
| 296.539 g/mol | RDKit | |
| 296.3079159 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.864 g/cm3 @ Temp: 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 |
| Molar Refractivity | 95.56180000000009 | RDKit |
