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Molecule
Trans-Nerolidol
CAS: 40716-66-3 · C15H26O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 40716-66-3
- Molecular Formula
- C15H26O
- Molecular Mass
- 222.37 g/mol
Identifiers
CAS Registry Number
40716-66-3
SMILES
C=CC(C)(O)CC/C=C(C)CCC=C(C)C
InChI Key
FQTLCLSUCSAZDY-SDNWHVSQNA-N
InChI
InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+
Names and Synonyms
- Trans-Nerolidol Common Name
- 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (6E)- Synonym
- 1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)- Synonym
- (6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol Synonym
- trans-Nerolidol Synonym
- (±)-trans-Nerolidol Synonym
- (6E)-Nerolidol Synonym
- 1-Geranyl-2-methyl-3-buten-2-ol Synonym
- (E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol Synonym
- (E)-Nerolidol Synonym
- (6E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol Synonym
- Nerolidol B Synonym
- (6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol Synonym
- (E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.372 g/mol | RDKit | |
| Canonical SMILES | OC(C=C)(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1/C15H26O/c1-6-15(5,16)12-8-11-14(4)10-7-9-13(2)3/h6,9,11,16H,1,7-8,10,12H2,2-5H3/b14-11+ | CAS Common Chemistry |
| InChI Key | InChIKey=FQTLCLSUCSAZDY-SDNWHVSQNA-N | CAS Common Chemistry |
| Name | trans-Nerolidol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.396300000000004 | RDKit |
| 4.3963 | RDKit | |
| 4.74 | chempirical lib | |
| Molar Refractivity | 72.47680000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 222.198365452 g/mol | RDKit |
| Boiling Point | 113 °C @ 0.4 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 |
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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 = 222.37 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H26O.
