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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 Weight:
136.238 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
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 |
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200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.238 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.125200512 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 0 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | 2.9987000000000013 | RDKit |
molecular_mass | 136.24 g/mol | Legacy Database |
density | 0.86 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/3-Carene None | Legacy Database |
cas-boiling-point | 170 °C None | Legacy Database |
cas-canonical-smile | C1=C(C)CC2C(C1)C2(C)C None | Legacy Database |
cas-density | 0.8586 g/cm3 @ Temp: 30 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-7-4-5-8-9(6-7)10(8,2)3/h4,8-9H,5-6H2,1-3H3 None | Legacy Database |
cas-inchi-key | InChIKey=BQOFWKZOCNGFEC-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | <25 °C None | Legacy Database |
cas-name | 3-Carene None | Legacy Database |
wikipedia-name | 3-Carene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 43.75200000000002 | RDKit |