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Molecule
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
Identifiers
CAS Registry Number
13466-78-9
SMILES
CC1=CCC2C(C1)C2(C)C
InChI Key
BQOFWKZOCNGFEC-UHFFFAOYSA-N
InChI
InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3
Names and Synonyms
- 3-Carene Synonym
- Bicyclo[4.1.0]hept-3-ene, 3,7,7-trimethyl- Synonym
- 3-Carene Synonym
- 3,7,7-Trimethylbicyclo[4.1.0]hept-3-ene Synonym
- Δ3-Carene Synonym
- δ-3-Carene Synonym
- (±)-3-Carene Synonym
- (±)-Δ3-Carene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.24 g/mol | CAS Common Chemistry |
| 136.238 g/mol | RDKit | |
| Density | 0.86 g/cm³ | CAS Common Chemistry |
| 0.8586 g/cm3 @ 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 |
| 2.9987 | RDKit | |
| Molar Refractivity | 43.75200000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 136.125200512 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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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MW = 136.24 g/mol; density = 0.860 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16.
