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Behenic Acid
CAS: 112-85-6 | C22H44O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
112-85-6
Molecular Formula:
C22H44O2
Molecular Mass:
340.59 g/mol
Names and Synonyms:
Behenic Acid
Docosanoic acid
Behenic acid
n-Docosanoic acid
Hydrofol Acid 560
1-Docosanoic acid
Hydrofol 2022-55
Glycon B 70
NAA 222S
B 95 (acid)
B 95
NAA 22S
Edenor C 22-85R
EXL 5
Prifac 2987
NSC 32364
Edenor C 22-85RGS
Prifrac 2989
Identifiers:
SMILES:
CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI:
InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24)
Key Properties
Boiling Point
306 °C @ Press: 60 Torr
CAS Common Chemistry
Melting Point
79.95 °C
CAS Common Chemistry
Density
0.82 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 | 340.59 g/mol | CAS Common Chemistry |
| 340.59200000000004 g/mol | RDKit | |
| 340.3341306479999 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8221 g/cm3 @ Temp: 100 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Behenic_acid | CAS Common Chemistry |
| Boiling Point | 306 °C @ Press: 60 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCCCCCCCCCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C22H44O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h2-21H2,1H3,(H,23,24) | CAS Common Chemistry |
| InChI Key | InChIKey=UKMSUNONTOPOIO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 79.95 °C | CAS Common Chemistry |
| Name | Docosanoic acid | CAS Common Chemistry |
| Behenic acid | CAS Common Chemistry | |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 20 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 7.892900000000008 | RDKit |
| Molar Refractivity | 105.6498000000001 | RDKit |
