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Sulcatone
CAS: 110-93-0 | C8H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-93-0
Molecular Formula:
C8H14O
Molecular Mass:
126.20 g/mol
Names and Synonyms:
Sulcatone
5-Hepten-2-one, 6-methyl-
6-Methyl-5-hepten-2-one
2-Methyl-6-oxo-2-heptene
6-Methyl-Δ5-hepten-2-one
2-Methyl-2-hepten-6-one
6-Methyl-5-heptene-2-one
2-Methyl-2-heptene-6-one
2-Oxo-6-methylhept-5-ene
Sulcatone
2-Methyl-2-heptene-6-ketone
Methylheptenone
NSC 15294
NSC 66569
Prenylacetone
6-Methyl-5-hepten-2-ketone
Isoprenylacetone
Identifiers:
SMILES:
CC(=O)CCC=C(C)C
InChI:
InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3
Key Properties
Boiling Point
170-173 °C
CAS Common Chemistry
Melting Point
173.5 °C
CAS Common Chemistry
Density
0.85 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 | 126.20 g/mol | CAS Common Chemistry |
| 126.19899999999998 g/mol | RDKit | |
| 126.104465068 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8516 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sulcatone | CAS Common Chemistry |
| Boiling Point | 170-173 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O/c1-7(2)5-4-6-8(3)9/h5H,4,6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UHEPJGULSIKKTP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 173.5 °C | CAS Common Chemistry |
| Name | 6-Methyl-5-hepten-2-one | CAS Common Chemistry |
| Sulcatone | CAS Common Chemistry | |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.3218000000000005 | RDKit |
| Molar Refractivity | 39.346000000000004 | RDKit |
