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Molecule
4-Methoxy-Α,Α-Dimethyl-1,4-Cyclohexadiene-1-Methanol
CAS: 61597-37-3 · C10H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 61597-37-3
- Molecular Formula
- C10H16O2
- Molecular Mass
- 168.24 g/mol
Identifiers
CAS Registry Number
61597-37-3
SMILES
COC1=CCC(C(C)(C)O)=CC1
InChI Key
XMKIECVHJJJPDQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H16O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4,7,11H,5-6H2,1-3H3
Names and Synonyms
- 4-Methoxy-Α,Α-Dimethyl-1,4-Cyclohexadiene-1-Methanol Systematic Name
- 1,4-Cyclohexadiene-1-methanol, 4-methoxy-α,α-dimethyl- Synonym
- 4-Methoxy-α,α-dimethyl-1,4-cyclohexadiene-1-methanol Synonym
- 2-(4-Methoxycyclohexa-1,4-dien-1-yl)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 168.24 g/mol | CAS Common Chemistry |
| 168.236 g/mol | RDKit | |
| Canonical SMILES | OC(C1=CCC(OC)=CC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O2/c1-10(2,11)8-4-6-9(12-3)7-5-8/h4,7,11H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XMKIECVHJJJPDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-Methoxy-α,α-dimethyl-1,4-cyclohexadiene-1-methanol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.46 Ų | RDKit |
| LogP | 2.0078 | RDKit |
| Molar Refractivity | 48.70680000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 168.115029752 g/mol | RDKit |
| Boiling Point | 128-130 °C @ 16 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 168.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O2.
