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Molecule
Citronellyl Butyrate
CAS: 141-16-2 · C14H26O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 141-16-2
- Molecular Formula
- C14H26O2
- Molecular Mass
- 226.36 g/mol
Identifiers
CAS Registry Number
141-16-2
SMILES
CCCC(=O)OCCC(C)CCC=C(C)C
InChI Key
XQPZQXTWYZAXAK-UHFFFAOYSA-N
InChI
InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3
Names and Synonyms
- Citronellyl Butyrate Common Name
- Butanoic acid, 3,7-dimethyl-6-octen-1-yl ester Synonym
- Butyric acid, 3,7-dimethyl-6-octenyl ester Synonym
- Butanoic acid, 3,7-dimethyl-6-octenyl ester Synonym
- Butyric acid, ester with citronellol Synonym
- 6-Octen-1-ol, 3,7-dimethyl-, butyrate Synonym
- Citronellyl butyrate Synonym
- 2,6-Dimethyl-2-octen-8-ol ester with butyric acid Synonym
- 2,6-Dimethyl-2-octen-8-yl butyrate Synonym
- Citronellyl n-butyrate Synonym
- Citronellyl butanoate Synonym
- 3,7-Dimethyl-6-octenyl butanoate Synonym
- Citronellol butyrate Synonym
- NSC 46147 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 226.36 g/mol | CAS Common Chemistry |
| 226.35999999999996 g/mol | RDKit | |
| Canonical SMILES | O=C(OCCC(C)CCC=C(C)C)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C14H26O2/c1-5-7-14(15)16-11-10-13(4)9-6-8-12(2)3/h8,13H,5-7,9-11H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XQPZQXTWYZAXAK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Citronellyl butyrate | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 4.102300000000004 | RDKit |
| 4.1023 | RDKit | |
| 4.47 | chempirical lib | |
| Molar Refractivity | 68.31300000000005 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7857 | RDKit |
| 0.79 | chempirical lib | |
| Exact Mass | 226.193280072 g/mol | RDKit |
| Boiling Point | 135-139 °C @ 13 Torr | CAS Common Chemistry |
| Density | 0.8898-0.8928 g/cm3 @ 15 °C | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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 = 226.36 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H26O2.
