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Pulegone
CAS: 89-82-7 | C10H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
89-82-7
Molecular Formula:
C10H16O
Molecular Weight:
152.237 g/mol
Names and Synonyms:
Pulegone
Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (5R)-
p-Menth-4(8)-en-3-one, (R)-(+)-
Cyclohexanone, 5-methyl-2-(1-methylethylidene)-, (R)-
(5R)-5-Methyl-2-(1-methylethylidene)cyclohexanone
Pulegone
(+)-Pulegone
d-Pulegone
(+)-(R)-Pulegone
Pulegon
(1R)-(+)-p-Menth-4(8)-en-3-one
(R)-Pulegone
(R)-(+)-Pulegone
(R)-(+)-p-Menth-4(8)-en-3-one
(1R)-Pulegone
NSC 15334
L-Pulegone
(5R)-5-Methyl-2-propan-2-ylidenecyclohexan-1-one
Identifiers:
SMILES:
CC(C)=C1CC[C@@H](C)CC1=O
InChI:
InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1
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
| Category | Property | Value | Source |
|---|---|---|---|
| Physical Properties | molecular_mass | 152.24 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database | |
| wikipedia_url | https://en.wikipedia.org/wiki/Pulegone | Legacy Database | |
| cas-boiling-point | 224 °C | Legacy Database | |
| cas-canonical-smile | O=C1C(=C(C)C)CCC(C)C1 | Legacy Database | |
| cas-density | 0.93808 g/cm3 @ Temp: 16.9 °C | Legacy Database | |
| cas-inchi | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)6-10(9)11/h8H,4-6H2,1-3H3/t8-/m1/s1 | Legacy Database | |
| cas-inchi-key | InChIKey=NZGWDASTMWDZIW-MRVPVSSYSA-N | Legacy Database | |
| cas-melting-point | <25 °C | Legacy Database | |
| cas-name | (+)-Pulegone | Legacy Database | |
| wikipedia-name | Pulegone | Legacy Database | |
| LogP | 2.711900000000001 | RDKit | |
| Molecular | Molecular Weight | 152.237 g/mol | RDKit |
| Exact | Exact Molecular Weight | 152.120115132 g/mol | RDKit |
| Heavy | Heavy Atom Count | 11 count | RDKit |
| Hydrogen | Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit | |
| Rotatable | Rotatable Bonds | 0 count | RDKit |
| Aromatic | Aromatic Ring Count | 0 count | RDKit |
| Topological | Topological Polar Surface Area | 17.07 Ų | RDKit |
| Molar | Molar Refractivity | 46.39600000000003 | RDKit |
