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Perillyl Alcohol
CAS: 536-59-4 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
536-59-4
Molecular Formula:
C10H16O
Molecular Mass:
152.24 g/mol
Names and Synonyms:
Perillyl Alcohol
1-Cyclohexene-1-methanol, 4-(1-methylethenyl)-
p-Mentha-1,8-dien-7-ol
4-(1-Methylethenyl)-1-cyclohexene-1-methanol
Perillic alcohol
Perillyl alcohol
Perilla alcohol
Perillol
dl-Perillyl alcohol
NSC 641066
(±)-Perillyl alcohol
4-Isopropenyl-1-cyclohexene-methanol
4-Isopropenyl-1-cyclohexenylmethanol
(4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl)methanol
[4-(Prop-1-en-2-yl)cyclohex-1-en-1-yl]methanol
(4-Prop-1-en-2-ylcyclohexen-1-yl)methanol
Identifiers:
SMILES:
C=C(C)C1CC=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
Key Properties
Boiling Point
244 °C
CAS Common Chemistry
Melting Point
271-272 °C
CAS Common Chemistry
Density
0.96 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.23699999999997 g/mol | RDKit | |
| 152.120115132 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9640 g/cm3 @ Temp: 29 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Perillyl_alcohol | CAS Common Chemistry |
| Boiling Point | 244 °C | CAS Common Chemistry |
| Canonical SMILES | OCC1=CCC(C(=C)C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c1-8(2)10-5-3-9(7-11)4-6-10/h3,10-11H,1,4-7H2,2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NDTYTMIUWGWIMO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 271-272 °C | CAS Common Chemistry |
| Name | Perillyl alcohol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.2813 | RDKit |
| Molar Refractivity | 47.32380000000003 | RDKit |
