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Nerol
CAS: 106-25-2 | C10H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
106-25-2
Molecular Formula:
C10H18O
Molecular Weight:
154.253 g/mol
Names and Synonyms:
Nerol
2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)-
cis-1-Hydroxy-3,7-dimethyl-2,6-octadiene
(Z)-3,7-Dimethyloct-2,6-diene-1-ol
(Z)-3,7-Dimethylocta-2,6-dien-1-ol
2,6-Octadien-1-ol, 3,7-dimethyl-, (Z)-
Nerol
(2Z)-3,7-Dimethyl-2,6-octadien-1-ol
cis-3,7-Dimethyl-2,6-octadien-1-ol
cis-Geraniol
Neryl alcohol
β-Nerol
(Z)-Geraniol
(Z)-3,7-Dimethyl-2,6-octadien-1-ol
3,7-Dimethyl-cis-2,6-octadien-1-ol
(Z)-Nerol
2-cis-3,7-Dimethyl-2,6-octadien-1-ol
Nerol 900
(Z)-3,7-Dimethyl-2,6-octadienol
Identifiers:
SMILES:
CC(C)=CCC/C(C)=CCO
InChI:
InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7-
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
| Category | Property | Value | Source |
|---|---|---|---|
| Molecular | Molecular Weight | 154.253 g/mol | RDKit |
| Exact | Exact Molecular Weight | 154.135765196 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit | |
| Rotatable | Rotatable Bonds | 4 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 2.6714000000000016 | RDKit |
| molecular_mass | 154.25 g/mol | Legacy Database | |
| density | 0.88 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Nerol | Legacy Database | |
| cas-boiling-point | 225 °C | Legacy Database | |
| cas-canonical-smile | OCC=C(C)CCC=C(C)C | Legacy Database | |
| cas-density | 0.8756 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H18O/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7- | Legacy Database | |
| cas-inchi-key | InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N | Legacy Database | |
| cas-melting-point | <-15 °C | Legacy Database | |
| cas-name | Nerol | Legacy Database | |
| wikipedia-name | Nerol | Legacy Database | |
| Molar | Molar Refractivity | 49.50780000000003 | RDKit |
