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(-)-Perillyl Alcohol
CAS: 18457-55-1 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18457-55-1
Molecular Formula:
C10H16O
Molecular Weight:
152.23699999999997 g/mol
Names and Synonyms:
(-)-Perillyl Alcohol
[(4S)-4-Prop-1-en-2-ylcyclohexen-1-yl]methanol
[(4S)-4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
1-Cyclohexene-1-methanol 4-(1-methylethenyl)-, (4S)-
Alda-351
(S)-Perillic alcohol
(S)-(-)-(4-Isopropenyl-1-cyclohexenyl)methanol
Perycorolle
(S)-(-)-Perilla alcohol
(-)-(S)-Perillyl alcohol
(S)-(-)-Perillyl alcohol
(S)-Perillyl alcohol
(-)-Perillyl alcohol
(-)-Perillic alcohol
l-Perillyl alcohol
(-)-p-Mentha-1,8-dien-7-ol
(4S)-4-(1-Methylethenyl)-1-cyclohexene-1-methanol
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, (S)-
p-Mentha-1,8-dien-7-ol, (S)-(-)-
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-, (4S)-
Identifiers:
SMILES:
C=C(C)[C@@H]1CC=C(CO)CC1
InChI:
InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/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 | 152.23699999999997 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 | 2 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 20.23 Ų | RDKit |
| Physical Properties | LogP | 2.2813 | RDKit |
| molecular_mass | 152.24 g/mol | Legacy Database | |
| cas-canonical-smile | OCC1=CCC(C(=C)C)CC1 | Legacy Database | |
| cas-inchi | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3/t10-/m1/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=NDTYTMIUWGWIMO-SNVBAGLBSA-N | Legacy Database | |
| cas-name | (-)-Perillyl alcohol | Legacy Database | |
| Molar | Molar Refractivity | 47.32380000000003 | RDKit |
