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Carvacrol
CAS: 499-75-2 | C10H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
499-75-2
Molecular Formula:
C10H14O
Molecular Weight:
150.221 g/mol
Names and Synonyms:
Carvacrol
Phenol, 2-methyl-5-(1-methylethyl)-
Carvacrol
2-Methyl-5-(1-methylethyl)phenol
Antioxine
p-Cymen-2-ol
2-Hydroxy-p-cymene
2-Methyl-5-isopropylphenol
5-Isopropyl-2-methylphenol
5-Isopropyl-o-cresol
6-Methyl-3-isopropylphenol
2-Hydroxy-1-methyl-4-(1-methylethyl)benzene
3-Isopropyl-6-methylphenol
Isopropyl o-cresol
Isothymol
NSC 6188
Dentol
2-Methyl-5-(propan-2-yl)phenol
Identifiers:
SMILES:
Cc1ccc(C(C)C)cc1O
InChI:
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3
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 |
|---|---|---|---|
| Physical Properties | molecular_mass | 150.22 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Carvacrol | Legacy Database | |
| cas-boiling-point | 237-238 °C @ Press: 760 Torr | Legacy Database | |
| cas-canonical-smile | OC1=CC(=CC=C1C)C(C)C | Legacy Database | |
| cas-density | 0.976 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)10(11)6-9/h4-7,11H,1-3H3 | Legacy Database | |
| cas-inchi-key | InChIKey=RECUKUPTGUEGMW-UHFFFAOYSA-N | Legacy Database | |
| cas-melting-point | 1 °C | Legacy Database | |
| cas-name | Carvacrol | Legacy Database | |
| wikipedia-name | Carvacrol | Legacy Database | |
| LogP | 2.8240200000000013 | RDKit | |
| 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 | 1 count | RDKit |
| Aromatic | Aromatic Ring Count | 1 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Molar | Molar Refractivity | 46.93280000000003 | RDKit |
