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Molecule
Solanesol
CAS: 13190-97-1 · C45H74O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 13190-97-1
- Molecular Formula
- C45H74O
- Molecular Mass
- 631.09 g/mol
Identifiers
CAS Registry Number
13190-97-1
SMILES
CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO
InChI Key
AFPLNGZPBSKHHQ-MEGGAXOGSA-N
InChI
InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+
Names and Synonyms
- Solanesol Common Name
- 2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (2E,6E,10E,14E,18E,22E,26E,30E)- Synonym
- 2,6,10,14,18,22,26,30,34-Hexatriacontanonaen-1-ol, 3,7,11,15,19,23,27,31,35-nonamethyl-, (all-E)- Synonym
- (2E,6E,10E,14E,18E,22E,26E,30E)-3,7,11,15,19,23,27,31,35-Nonamethyl-2,6,10,14,18,22,26,30,34-hexatriacontanonaen-1-ol Synonym
- Solanesol Synonym
- Nonaisoprenol Synonym
- Farnesylfarnesylfarnesol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 631.09 g/mol | CAS Common Chemistry |
| 631.0860000000002 g/mol | RDKit | |
| 631.086 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Solanesol | CAS Common Chemistry |
| Canonical SMILES | OCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C45H74O/c1-37(2)19-11-20-38(3)21-12-22-39(4)23-13-24-40(5)25-14-26-41(6)27-15-28-42(7)29-16-30-43(8)31-17-32-44(9)33-18-34-45(10)35-36-46/h19,21,23,25,27,29,31,33,35,46H,11-18,20,22,24,26,28,30,32,34,36H2,1-10H3/b38-21+,39-23+,40-25+,41-27+,42-29+,43-31+,44-33+,45-35+ | CAS Common Chemistry |
| InChI Key | InChIKey=AFPLNGZPBSKHHQ-MEGGAXOGSA-N | CAS Common Chemistry |
| Melting Point | 33-35 °C | CAS Common Chemistry |
| Name | Solanesol | CAS Common Chemistry |
| Heavy Atom Count | 46 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 25 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 14.756899999999963 | RDKit |
| 14.7569 | RDKit | |
| 14.3 | chempirical lib | |
| Molar Refractivity | 210.4447999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 630.573966988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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 = 631.09 g/mol. Edit any field — others recompute live.
