Back to Search
(±)-Α-Terpinyl Acetate
CAS: 80-26-2 | C12H20O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
80-26-2
Molecular Formula:
C12H20O2
Molecular Mass:
196.29 g/mol
Names and Synonyms:
(±)-Α-Terpinyl Acetate
3-Cyclohexene-1-methanol, α,α,4-trimethyl-, 1-acetate
p-Menth-1-en-8-ol, acetate
3-Cyclohexene-1-methanol, α,α,4-trimethyl-, acetate
α-Terpineol acetate
α-Terpinyl acetate
Terpinyl acetate
2-(4-Methyl-3-cyclohexen-1-yl)-2-propyl acetate
(±)-α-Terpineol acetate
(±)-α-Terpinyl acetate
2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl acetate
Identifiers:
SMILES:
CC(=O)OC(C)(C)C1CC=C(C)CC1
InChI:
InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3
Key Properties
Boiling Point
104-106 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
112-113.5 °C
CAS Common Chemistry
Density
0.97 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 | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999996 g/mol | RDKit | |
| 196.14632988 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.967 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 104-106 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(OC(C)(C)C1CC=C(C)CC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H20O2/c1-9-5-7-11(8-6-9)12(3,4)14-10(2)13/h5,11H,6-8H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IGODOXYLBBXFDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 112-113.5 °C | CAS Common Chemistry |
| Name | (±)-α-Terpinyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.0745000000000013 | RDKit |
| Molar Refractivity | 56.94300000000004 | RDKit |
