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Trans-Nerolidol
CAS: 40716-66-3 | C15H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40716-66-3
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Trans-Nerolidol
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (6E)-
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-, (E)-
(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
trans-Nerolidol
(±)-trans-Nerolidol
(6E)-Nerolidol
1-Geranyl-2-methyl-3-buten-2-ol
(E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
(E)-Nerolidol
(6E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Nerolidol B
(6E)-3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
(E)-3,7,11-Trimethyldodeca-1,6,10-trien-3-ol
Identifiers:
SMILES:
C=CC(C)(O)CC/C=C(C)CCC=C(C)C
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+
Key Properties
Boiling Point
113 °C @ Press: 0.4 Torr
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 | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Boiling Point | 113 °C @ Press: 0.4 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 72.47680000000005 | RDKit |
