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Molecule
Citronellyl Acetate
CAS: 150-84-5 · C12H22O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 150-84-5
- Molecular Formula
- C12H22O2
- Molecular Mass
- 198.31 g/mol
Identifiers
CAS Registry Number
150-84-5
SMILES
CC(=O)OCCC(C)CCC=C(C)C
InChI Key
JOZKFWLRHCDGJA-UHFFFAOYSA-N
InChI
InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3
Names and Synonyms
- Citronellyl Acetate Common Name
- 6-Octen-1-ol, 3,7-dimethyl-, 1-acetate Synonym
- Citronellol acetate Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, acetate Synonym
- Citronellyl acetate Synonym
- 1-Acetoxy-3,7-dimethyloct-6-ene Synonym
- β-Citronellyl acetate Synonym
- 8-Acetoxy-2,6-dimethyl-2-octene Synonym
- dl-Citronellol acetate Synonym
- (±)-Citronellyl acetate Synonym
- NSC 4893 Synonym
- 3,7-Dimethyl-6-octen-1-yl acetate Synonym
- β-Citronellol acetate Synonym
- Cephrol acetate Synonym
- O-Acetyl-β-citronellol Synonym
- 3,7-Dimethyloct-6-enyl acetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 198.31 g/mol | CAS Common Chemistry |
| 198.30599999999998 g/mol | RDKit | |
| 198.306 g/mol | RDKit | |
| Density | 0.85 g/cm³ | CAS Common Chemistry |
| 0.8518 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCCC(C)CCC=C(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,11H,5,7-9H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JOZKFWLRHCDGJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl acetate | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 3.3221000000000025 | RDKit |
| 3.3221 | RDKit | |
| Molar Refractivity | 59.07900000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 198.161979944 g/mol | RDKit |
| Boiling Point | 241 °C @ 783 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
External Resources
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MW = 198.31 g/mol; density = 0.850 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H22O2.
