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Benzenebutanol
CAS: 3360-41-6 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3360-41-6
Molecular Formula:
C10H14O
Molecular Weight:
150.221 g/mol
Names and Synonyms:
Benzenebutanol
Benzenebutanol
1-Butanol, 4-phenyl-
4-Phenylbutanol
Phenylbutyl alcohol
4-Phenyl-1-butanol
4-Phenylbutyl alcohol
4-Phenyl-1-butyl alcohol
NSC 71383
Phenbutanol
4-(4-Hydroxybutyl)phenyl acetate
Identifiers:
SMILES:
OCCCCc1ccccc1
InChI:
InChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2
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 | 150.221 g/mol | RDKit |
| Exact | Exact Molecular Weight | 150.104465068 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 | 1 count | RDKit |
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database | |
| cas-boiling-point | 140 °C | Legacy Database | |
| cas-canonical-smile | OCCCCC=1C=CC=CC1 | Legacy Database | |
| cas-density | 1.001 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7,11H,4-5,8-9H2 | Legacy Database | |
| cas-inchi-key | InChIKey=LDZLXQFDGRCELX-UHFFFAOYSA-N | Legacy Database | |
| cas-name | Benzenebutanol | Legacy Database | |
| LogP | 2.0016 | RDKit | |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 46.46580000000004 | RDKit |
