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Molecule
Angelic Acid
CAS: 565-63-9 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 565-63-9
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
565-63-9
SMILES
C/C=C(/C)C(=O)O
InChI Key
UIERETOOQGIECD-ARJAWSKDSA-N
InChI
InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3-
Names and Synonyms
- Angelic Acid Synonym
- 2-Butenoic acid, 2-methyl-, (2Z)- Synonym
- Angelic acid Synonym
- Crotonic acid, 2-methyl-, (Z)- Synonym
- 2-Butenoic acid, 2-methyl-, (Z)- Synonym
- (2Z)-2-Methyl-2-butenoic acid Synonym
- cis-2-Methyl-2-butenoic acid Synonym
- cis-α,β-Dimethylacrylic acid Synonym
- (Z)-2-Methylbut-2-enoic acid Synonym
- (Z)-2-Methylbutenoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.11699999999998 g/mol | RDKit | |
| 100.117 g/mol | RDKit | |
| Density | 9.93 g/cm³ | CAS Common Chemistry |
| 9.9298 g/cm3 @ 99.600078125 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Angelic_acid | CAS Common Chemistry |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)C(=CC)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-3-4(2)5(6)7/h3H,1-2H3,(H,6,7)/b4-3- | CAS Common Chemistry |
| InChI Key | InChIKey=UIERETOOQGIECD-ARJAWSKDSA-N | CAS Common Chemistry |
| Melting Point | 45.5 °C | CAS Common Chemistry |
| Name | Angelic acid | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.0372000000000001 | RDKit |
| 1.0372 | RDKit | |
| 0.96 | chempirical lib | |
| Molar Refractivity | 27.06679999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
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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Quick conversion
MW = 100.12 g/mol; density = 9.930 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
