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Molecule
Amylmetacresol
CAS: 1300-94-3 · C12H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1300-94-3
- Molecular Formula
- C12H18O
- Molecular Mass
- 178.27 g/mol
Identifiers
CAS Registry Number
1300-94-3
SMILES
CCCCCc1ccc(C)cc1O
InChI Key
CKGWFZQGEQJZIL-UHFFFAOYSA-N
InChI
InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3
Names and Synonyms
- Amylmetacresol Common Name
- Phenol, 5-methyl-2-pentyl- Synonym
- m-Cresol, 6-pentyl- Synonym
- 5-Methyl-2-pentylphenol Synonym
- 6-n-Amyl-m-cresol Synonym
- Amylmetacresol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 178.27 g/mol | CAS Common Chemistry |
| 178.27499999999998 g/mol | RDKit | |
| 178.275 g/mol | RDKit | |
| Canonical SMILES | OC1=CC(=CC=C1CCCCC)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H18O/c1-3-4-5-6-11-8-7-10(2)9-12(11)13/h7-9,13H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CKGWFZQGEQJZIL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 24 °C | CAS Common Chemistry |
| Name | Amylmetacresol | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | 3.4333200000000024 | RDKit |
| 3.4333 | RDKit | |
| 3.32 | chempirical lib | |
| Molar Refractivity | 56.07280000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 178.135765196 g/mol | RDKit |
| Boiling Point | 119-122 °C @ 10 Torr | CAS Common Chemistry |
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 = 178.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H18O.
