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Molecule
Sorbic Acid
CAS: 110-44-1 · C6H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-44-1
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
110-44-1
SMILES
C/C=C/C=C/C(=O)O
InChI Key
WSWCOQWTEOXDQX-MQQKCMAXSA-N
InChI
InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+
Names and Synonyms
- Sorbic Acid Synonym
- 2,4-Hexadienoic acid, (2E,4E)- Synonym
- Sorbic acid Synonym
- 2,4-Hexadienoic acid, (E,E)- Synonym
- (2E,4E)-2,4-Hexadienoic acid Synonym
- (E,E)-1,3-Pentadiene-1-carboxylic acid Synonym
- Sorbistat Synonym
- trans,trans-Sorbic acid Synonym
- α-trans-γ-trans-Sorbic acid Synonym
- trans,trans-2,4-Hexadienoic acid Synonym
- (E,E)-2,4-Hexadienoic acid Synonym
- Panosorb Synonym
- E 200 Synonym
- 2E,4E-Hexadienoic acid Synonym
- NSC 35405 Synonym
- NSC 49103 Synonym
- NSC 50268 Synonym
- SO 215 Synonym
- 2,4-Hexadienoic acid Synonym
- Sorbinic acid Synonym
- (2E,4E)-Hexa-2,4-dienoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Density | 1.20 g/cm³ | CAS Common Chemistry |
| 1.204 g/cm3 @ 19 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sorbic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C=CC=CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-2-3-4-5-6(7)8/h2-5H,1H3,(H,7,8)/b3-2+,5-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=WSWCOQWTEOXDQX-MQQKCMAXSA-N | CAS Common Chemistry |
| Melting Point | 134.5 °C | CAS Common Chemistry |
| Name | Sorbic acid | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.2033 | RDKit |
| Molar Refractivity | 31.589799999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 90-92 °C @ 35 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 = 112.13 g/mol; density = 1.200 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
