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Molecule
4-Sec-Butylphenol
CAS: 99-71-8 · C10H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 99-71-8
- Molecular Formula
- C10H14O
- Molecular Mass
- 150.22 g/mol
Identifiers
CAS Registry Number
99-71-8
SMILES
CCC(C)c1ccc(O)cc1
InChI Key
ZUTYZAFDFLLILI-UHFFFAOYSA-N
InChI
InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3
Names and Synonyms
- 4-Sec-Butylphenol Systematic Name
- Phenol, 4-(1-methylpropyl)- Synonym
- Phenol, p-sec-butyl- Synonym
- 4-(1-Methylpropyl)phenol Synonym
- p-sec-Butylphenol Synonym
- 4-sec-Butylphenol Synonym
- 4-(2-Butyl)phenol Synonym
- NSC 2210 Synonym
- (±)-4-sec-Butylphenol Synonym
- 4-(Butan-2-yl)phenol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 150.22 g/mol | CAS Common Chemistry |
| 150.22099999999998 g/mol | RDKit | |
| 150.221 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.9883 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 241 °C | CAS Common Chemistry |
| Canonical SMILES | OC1=CC=C(C=C1)C(C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C10H14O/c1-3-8(2)9-4-6-10(11)7-5-9/h4-8,11H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZUTYZAFDFLLILI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 61.5 °C | CAS Common Chemistry |
| Name | 4-sec-Butylphenol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.9057000000000013 | RDKit |
| 2.9057 | RDKit | |
| Molar Refractivity | 46.81280000000004 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
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H14O.
