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Α-Pinene Oxide
CAS: 1686-14-2 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1686-14-2
Molecular Formula:
C10H16O
Molecular Mass:
152.24 g/mol
Names and Synonyms:
Α-Pinene Oxide
3-Oxatricyclo[4.1.1.02,4]octane, 2,7,7-trimethyl-
Pinane, 2,3-epoxy-
2,7,7-Trimethyl-3-oxatricyclo[4.1.1.02,4]octane
α-Pinene epoxide
α-Pinene oxide
2,3-Epoxypinane
α-Pinene 2,3-oxide
NSC 12148
NSC 407160
NSC 5609
PNO
Identifiers:
SMILES:
CC1(C)C2CC3OC3(C)C1C2
InChI:
InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3
Key Properties
Boiling Point
102.5 °C
CAS Common Chemistry
Density
0.98 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 |
| 152.237 g/mol | RDKit | |
| 152.120115132 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9812 g/cm3 @ Temp: 0 °C | CAS Common Chemistry | |
| Boiling Point | 102.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1C2CC3CC(C12C)C3(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c1-9(2)6-4-7(9)10(3)8(5-6)11-10/h6-8H,4-5H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NQFUSWIGRKFAHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | α-Pinene oxide | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 12.53 Ų | RDKit |
| LogP | 2.2099 | RDKit |
| Molar Refractivity | 43.27300000000001 | RDKit |
