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Molecule
(±)-Α-Terpinyl Acetate
CAS: 80-26-2 · C12H20O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 80-26-2
- Molecular Formula
- C12H20O2
- Molecular Mass
- 196.29 g/mol
Identifiers
CAS Registry Number
80-26-2
SMILES
CC(=O)OC(C)(C)C1CC=C(C)CC1
InChI Key
IGODOXYLBBXFDW-UHFFFAOYSA-N
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
Names and Synonyms
- (±)-Α-Terpinyl Acetate Common Name
- 3-Cyclohexene-1-methanol, α,α,4-trimethyl-, 1-acetate Synonym
- p-Menth-1-en-8-ol, acetate Synonym
- 3-Cyclohexene-1-methanol, α,α,4-trimethyl-, acetate Synonym
- α-Terpineol acetate Synonym
- α-Terpinyl acetate Synonym
- Terpinyl acetate Synonym
- 2-(4-Methyl-3-cyclohexen-1-yl)-2-propyl acetate Synonym
- (±)-α-Terpineol acetate Synonym
- (±)-α-Terpinyl acetate Synonym
- 2-(4-Methylcyclohex-3-en-1-yl)propan-2-yl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 196.29 g/mol | CAS Common Chemistry |
| 196.28999999999996 g/mol | RDKit | |
| Density | 0.97 g/cm³ | CAS Common Chemistry |
| 0.967 g/cm3 @ 20 °C | 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 |
| 3.0745 | RDKit | |
| Molar Refractivity | 56.94300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 196.14632988 g/mol | RDKit |
| Boiling Point | 104-106 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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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Quick conversion
MW = 196.29 g/mol; density = 0.970 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H20O2.
