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Molecule
Benzenebutanol
CAS: 3360-41-6 · C10H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 3360-41-6
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
3360-41-6
SMILES
OCCCCc1ccccc1
InChI Key
LDZLXQFDGRCELX-UHFFFAOYSA-N
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
Names and Synonyms
- Benzenebutanol Synonym
- Benzenebutanol Synonym
- 1-Butanol, 4-phenyl- Synonym
- 4-Phenylbutanol Synonym
- Phenylbutyl alcohol Synonym
- 4-Phenyl-1-butanol Synonym
- 4-Phenylbutyl alcohol Synonym
- 4-Phenyl-1-butyl alcohol Synonym
- NSC 71383 Synonym
- Phenbutanol Synonym
- 4-(4-Hydroxybutyl)phenyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.221 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.001 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 140 °C | CAS Common Chemistry |
| Canonical SMILES | OCCCCC=1C=CC=CC1 | CAS Common Chemistry |
| 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 | CAS Common Chemistry |
| InChI Key | InChIKey=LDZLXQFDGRCELX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Benzenebutanol | 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 | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.0016 | RDKit |
| Molar Refractivity | 46.46580000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 150.104465068 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 = 150.22 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
