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Humulene
CAS: 6753-98-6 | C15H24
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6753-98-6
Molecular Formula:
C15H24
Molecular Mass:
204.36 g/mol
Names and Synonyms:
Humulene
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (1E,4E,8E)-
1,4,8-Cycloundecatriene, 2,6,6,9-tetramethyl-, (E,E,E)-
α-Humulene
(1E,4E,8E)-2,6,6,9-Tetramethyl-1,4,8-cycloundecatriene
Humulene
α-Caryophyllene
(±)-α-Humulene
Identifiers:
SMILES:
C/C1=CCC/C(C)=C/CC(C)(C)/C=C/C1
InChI:
InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+
Key Properties
Boiling Point
123 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.90 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 | 204.36 g/mol | CAS Common Chemistry |
| 204.357 g/mol | RDKit | |
| 204.187800768 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.8953 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Humulene | CAS Common Chemistry |
| Boiling Point | 123 °C | CAS Common Chemistry |
| Canonical SMILES | C1=CC(C)(C)CC=C(C)CCC=C(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C15H24/c1-13-7-5-8-14(2)10-12-15(3,4)11-6-9-13/h6-7,10-11H,5,8-9,12H2,1-4H3/b11-6+,13-7+,14-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=FAMPSKZZVDUYOS-HRGUGZIWSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Humulene | CAS Common Chemistry |
| Heavy Atom Count | 15 | 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 | 5.0354000000000045 | RDKit |
| Molar Refractivity | 68.90300000000005 | RDKit |
