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Isophytol
CAS: 505-32-8 | C20H40O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-32-8
Molecular Formula:
C20H40O
Molecular Mass:
296.54 g/mol
Names and Synonyms:
Isophytol
1-Hexadecen-3-ol, 3,7,11,15-tetramethyl-
3,7,11,15-Tetramethyl-1-hexadecen-3-ol
Isophytol
NSC 93744
Isovegetable alcohol
Identifiers:
SMILES:
C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChI:
InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3
Key Properties
Boiling Point
107-110 °C @ Press: 0.01 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.85 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 |
| 296.53899999999993 g/mol | RDKit | |
| 296.3079159 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8519 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophytol | CAS Common Chemistry |
| Boiling Point | 107-110 °C @ Press: 0.01 Torr | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)CCCC(C)CCCC(C)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C20H40O/c1-7-20(6,21)16-10-15-19(5)14-9-13-18(4)12-8-11-17(2)3/h7,17-19,21H,1,8-16H2,2-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=KEVYVLWNCKMXJX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Isophytol | 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 | 6.362500000000007 | RDKit |
| Molar Refractivity | 95.53980000000008 | RDKit |
