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(1S,4R)-1-Methyl-4-(1-Methylethenyl)-2-Cyclohexen-1-Ol
CAS: 22972-51-6 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22972-51-6
Molecular Formula:
C10H16O
Molecular Weight:
152.23699999999994 g/mol
Names and Synonyms:
(1S,4R)-1-Methyl-4-(1-Methylethenyl)-2-Cyclohexen-1-Ol
(1S,4R)-p-Menth-2,8-dien-1-ol
(+)-p-Mentha-2,8-dien-1-ol
(+)-(1S,4R)-p-Mentha-2,8-dien-1-ol
(+)-cis-p-Mentha-2,8-dien-1-ol
p-Mentha-2,8-dien-1-β-ol
cis-Isolimonenol
(1S,4R)-1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1S-cis)-
p-Mentha-2,8-dien-1-ol, stereoisomer
2-Cyclohexen-1-ol, 1-methyl-4-(1-methylethenyl)-, (1S,4R)-
Identifiers:
SMILES:
C=C(C)[C@H]1C=C[C@@](C)(O)CC1
InChI:
InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1
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 |
|---|---|---|---|
| Molecular | Molecular Weight | 152.23699999999994 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.120115132 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 | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 2.2797 | RDKit |
| cas-name | (1S,4R)-1-Methyl-4-(1-methylethenyl)-2-cyclohexen-1-ol | Legacy Database | |
| molecular_mass | 152.24 g/mol | Legacy Database | |
| density | 0.94 g/cm³ | Legacy Database | |
| cas-boiling-point | 69-70 °C @ Press: 3 Torr | Legacy Database | |
| cas-canonical-smile | OC1(C=CC(C(=C)C)CC1)C | Legacy Database | |
| cas-density | 0.9380 g/cm3 @ Temp: 20 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3/t9-,10+/m0/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=MKPMHJQMNACGDI-VHSXEESVSA-N | Legacy Database | |
| Molar | Molar Refractivity | 47.30180000000003 | RDKit |
