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Molecule
Isophytol
CAS: 505-32-8 · C20H40O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 505-32-8
- Molecular Formula
- C20H40O
- Molecular Mass
- 296.54 g/mol
Identifiers
CAS Registry Number
505-32-8
SMILES
C=CC(C)(O)CCCC(C)CCCC(C)CCCC(C)C
InChI Key
KEVYVLWNCKMXJX-UHFFFAOYSA-N
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
Names and Synonyms
- Isophytol Synonym
- 1-Hexadecen-3-ol, 3,7,11,15-tetramethyl- Synonym
- 3,7,11,15-Tetramethyl-1-hexadecen-3-ol Synonym
- Isophytol Synonym
- NSC 93744 Synonym
- Isovegetable alcohol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 296.54 g/mol | CAS Common Chemistry |
| 296.53899999999993 g/mol | RDKit | |
| 296.539 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8519 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Isophytol | 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 |
| 6.3625 | RDKit | |
| Molar Refractivity | 95.53980000000008 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 296.3079159 g/mol | RDKit |
| Boiling Point | 107-110 °C @ 0.01 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C20H40O.
