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Molecule
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
Identifiers
CAS Registry Number
112-85-6
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)O
InChI Key
UKMSUNONTOPOIO-UHFFFAOYSA-N
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)
Names and Synonyms
- Behenic Acid Synonym
- Docosanoic acid Synonym
- Behenic acid Synonym
- n-Docosanoic acid Synonym
- Hydrofol Acid 560 Synonym
- 1-Docosanoic acid Synonym
- Hydrofol 2022-55 Synonym
- Glycon B 70 Synonym
- NAA 222S Synonym
- B 95 (acid) Synonym
- B 95 Synonym
- NAA 22S Synonym
- Edenor C 22-85R Synonym
- EXL 5 Synonym
- Prifac 2987 Synonym
- NSC 32364 Synonym
- Edenor C 22-85RGS Synonym
- Prifrac 2989 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 340.59 g/mol | CAS Common Chemistry |
| 340.59200000000004 g/mol | RDKit | |
| 340.592 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8221 g/cm3 @ 100 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Behenic_acid | 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 |
| 7.8929 | RDKit | |
| 7.95 | chempirical lib | |
| Molar Refractivity | 105.6498000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9545 | RDKit |
| 0.95 | chempirical lib | |
| Exact Mass | 340.3341306479999 g/mol | RDKit |
| Boiling Point | 306 °C @ 60 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 340.59 g/mol; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C22H44O2.
