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Benzyl Alcohol
CAS: 100-51-6 | C7H8O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
100-51-6
Molecular Formula:
C7H8O
Molecular Mass:
108.14 g/mol
Names and Synonyms:
Benzyl Alcohol
Sunmorl BK 20
NSC 8044
TB 13G
GTA 220
Benzenemethanol
Benzyl alcohol
Benzenecarbinol
Phenylcarbinol
Phenylmethanol
Phenylmethyl alcohol
α-Toluenol
(Hydroxymethyl)benzene
α-Hydroxytoluene
Benzylic alcohol
Identifiers:
SMILES:
OCc1ccccc1
InChI:
InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2
Key Properties
Boiling Point
205.3 °C
CAS Common Chemistry
Melting Point
-15.2 °C
CAS Common Chemistry
Density
1.04 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 | 108.14 g/mol | CAS Common Chemistry |
| 108.13999999999997 g/mol | RDKit | |
| 108.057514876 g/mol | RDKit | |
| Density | 1.04 g/cm³ | CAS Common Chemistry |
| 1.0419 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Benzyl_alcohol | CAS Common Chemistry |
| Boiling Point | 205.3 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=1C=CC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O/c8-6-7-4-2-1-3-5-7/h1-5,8H,6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WVDDGKGOMKODPV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -15.2 °C | CAS Common Chemistry |
| Name | Benzyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.1789 | RDKit |
| Molar Refractivity | 32.364799999999995 | RDKit |
