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3-Carene
CAS: 13466-78-9 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13466-78-9
Molecular Formula:
C10H16
Molecular Mass:
136.24 g/mol
Names and Synonyms:
3-Carene
Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl-
3-Carene
3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene
Δ3-Carene
δ-3-Carene
(±)-3-Carene
(±)-Δ3-Carene
Identifiers:
SMILES:
CC1=CCC2C(C1)C2(C)C
InChI:
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Key Properties
Boiling Point
170 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.86 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 | 136.24 g/mol | CAS Common Chemistry |
| 136.238 g/mol | RDKit | |
| 136.125200512 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8586 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/3-Carene | CAS Common Chemistry |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | C1=C(C)CC2C(C1)C2(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BQOFWKZOCNGFEC-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | 3-Carene | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 0 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 2.9987000000000013 | RDKit |
| Molar Refractivity | 43.75200000000002 | RDKit |
