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Farnesol
CAS: 4602-84-0 | C15H26O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4602-84-0
Molecular Formula:
C15H26O
Molecular Mass:
222.37 g/mol
Names and Synonyms:
Farnesol
2,6,10-Dodecatrien-1-ol, 3,7,11-trimethyl-
Farnesol
3,7,11-Trimethyl-2,6,10-dodecatrien-1-ol
Farnesyl alcohol
FCI 119a
NSC 60597
Nikkosome
3,7,11-Trimethyl-2,6,10-dodecen-1-ol
CSU 1806
Identifiers:
SMILES:
CC(C)=CCCC(C)=CCCC(C)=CCO
InChI:
InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3
Key Properties
Boiling Point
110-113 °C
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.89 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 | 222.37 g/mol | CAS Common Chemistry |
| 222.37199999999996 g/mol | RDKit | |
| 222.198365452 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8871 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Farnesol | CAS Common Chemistry |
| Boiling Point | 110-113 °C | CAS Common Chemistry |
| Canonical SMILES | OCC=C(C)CCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H26O/c1-13(2)7-5-8-14(3)9-6-10-15(4)11-12-16/h7,9,11,16H,5-6,8,10,12H2,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CRDAMVZIKSXKFV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Farnesol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 4.397900000000004 | RDKit |
| Molar Refractivity | 72.49880000000005 | RDKit |
