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Sabinene
CAS: 3387-41-5 | C10H16
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3387-41-5
Molecular Formula:
C10H16
Molecular Weight:
136.238 g/mol
Names and Synonyms:
Sabinene
Bicyclo[3.1.0]hexane, 4-methylene-1-(1-methylethyl)-
4(10)-Thujene
4-Methylene-1-(1-methylethyl)bicyclo[3.1.0]hexane
Sabinene
Sabinen
1-Isopropyl-4-methylenebicyclo[3.1.0]hexane
Sabenene
NSC 407278
Identifiers:
SMILES:
C=C1CCC2(C(C)C)CC12
InChI:
InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3
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 | 1 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 | 0.84 g/cm³ | Legacy Database |
wikipedia_url | https://en.wikipedia.org/wiki/Sabinene None | Legacy Database |
cas-boiling-point | 163-165 °C @ Press: 757.600625 Torr None | Legacy Database |
cas-canonical-smile | C=C1CCC2(CC12)C(C)C None | Legacy Database |
cas-density | 0.8422 g/cm3 @ Temp: 17 °C None | Legacy Database |
cas-inchi | InChI=1S/C10H16/c1-7(2)10-5-4-8(3)9(10)6-10/h7,9H,3-6H2,1-2H3 None | Legacy Database |
cas-inchi-key | InChIKey=NDVASEGYNIMXJL-UHFFFAOYSA-N None | Legacy Database |
cas-name | Sabinene None | Legacy Database |
wikipedia-name | Sabinene None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 43.75200000000002 | RDKit |