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Molecule
Pulegone
CAS: 89-82-7 · C10H16O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 89-82-7
- Molecular Formula
- C10H16O
- Molecular Mass
- 152.24 g/mol
Identifiers
CAS Registry Number
89-82-7
SMILES
CC(C)=C1CC[C@@H](C)CC1=O
InChI Key
NZGWDASTMWDZIW-MRVPVSSYSA-N
InChI
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
Names and Synonyms
- Pulegone Synonym
- Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (5R)- Synonym
- p-Menth-4(8)-en-3-one, (R)-(+)- Synonym
- Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (R)- Synonym
- (5R)-5-Methyl-2-(1-methylethylidene)cyclohexanone Synonym
- Pulegone Synonym
- (+)-Pulegone Synonym
- d-Pulegone Synonym
- (+)-(R)-Pulegone Synonym
- Pulegon Synonym
- (1R)-(+)-p-Menth-4(8)-en-3-one Synonym
- (R)-Pulegone Synonym
- (R)-(+)-Pulegone Synonym
- (R)-(+)-p-Menth-4(8)-en-3-one Synonym
- (1R)-Pulegone Synonym
- NSC 15334 Synonym
- L-Pulegone Synonym
- (5R)-5-Methyl-2-propan-2-ylidenecyclohexan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Name | Pulegone | CAS Common Chemistry |
| (+)-Pulegone | CAS Common Chemistry | |
| Melting Point | <25 °C | CAS Common Chemistry |
| Molecular Mass | 152.24 g/mol | CAS Common Chemistry |
| 152.237 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.93808 g/cm3 @ 16.9 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pulegone | CAS Common Chemistry |
| Boiling Point | 224 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=C(C)C)CCC(C)C1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=NZGWDASTMWDZIW-MRVPVSSYSA-N | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.711900000000001 | RDKit |
| 2.7119 | RDKit | |
| 2.95 | chempirical lib | |
| Molar Refractivity | 46.39600000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7 | RDKit |
| Exact Mass | 152.120115132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 152.24 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16O.
