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Nerolidol
CAS: 7212-44-4 | C15H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7212-44-4
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Nerolidol
1,6,10-Dodecatrien-3-ol, 3,7,11-trimethyl-
Nerolidol
3,7,11-Trimethyl-1,6,10-dodecatrien-3-ol
FCI 119b
(±)-Nerolidol
Nerodilol
Identifiers:
SMILES:
C=CC(C)(O)CCC=C(C)CCC=C(C)C
InChI:
InChI=1S/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
Key Properties
Boiling Point
122 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.87 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 | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Density | 0.87 g/cm³ | CAS Common Chemistry |
| 0.8739 g/cm3 @ Temp: 22 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nerolidol | CAS Common Chemistry |
| Boiling Point | 122 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C=C)(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/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 | CAS Common Chemistry |
| InChI Key | InChIKey=FQTLCLSUCSAZDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 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 |
