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Molecule
Nerol
CAS: 106-25-2 · C10H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 106-25-2
- Molecular Formula
- C10H18O
- Molecular Mass
- 154.25 g/mol
Identifiers
CAS Registry Number
106-25-2
SMILES
CC(C)=CCC/C(C)=CCO
InChI Key
GLZPCOQZEFWAFX-YFHOEESVSA-N
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-
Names and Synonyms
- Nerol Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, (2Z)- Synonym
- cis-1-Hydroxy-3,7-dimethyl-2,6-octadiene Synonym
- (Z)-3,7-Dimethyloct-2,6-diene-1-ol Synonym
- (Z)-3,7-Dimethylocta-2,6-dien-1-ol Synonym
- 2,6-Octadien-1-ol, 3,7-dimethyl-, (Z)- Synonym
- Nerol Synonym
- (2Z)-3,7-Dimethyl-2,6-octadien-1-ol Synonym
- cis-3,7-Dimethyl-2,6-octadien-1-ol Synonym
- cis-Geraniol Synonym
- Neryl alcohol Synonym
- β-Nerol Synonym
- (Z)-Geraniol Synonym
- (Z)-3,7-Dimethyl-2,6-octadien-1-ol Synonym
- 3,7-Dimethyl-cis-2,6-octadien-1-ol Synonym
- (Z)-Nerol Synonym
- 2-cis-3,7-Dimethyl-2,6-octadien-1-ol Synonym
- Nerol 900 Synonym
- (Z)-3,7-Dimethyl-2,6-octadienol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 154.25 g/mol | CAS Common Chemistry |
| 154.253 g/mol | RDKit | |
| Density | 0.88 g/cm³ | CAS Common Chemistry |
| 0.8756 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Nerol | CAS Common Chemistry |
| Boiling Point | 225 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| 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- | CAS Common Chemistry |
| InChI Key | InChIKey=GLZPCOQZEFWAFX-YFHOEESVSA-N | CAS Common Chemistry |
| Melting Point | <-15 °C | CAS Common Chemistry |
| Name | Nerol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.6714000000000016 | RDKit |
| 2.6714 | RDKit | |
| Molar Refractivity | 49.50780000000003 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 154.135765196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 154.25 g/mol; density = 0.880 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O.
