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Molecule
1-Methylcyclopropanecarboxylic Acid
CAS: 6914-76-7 · C5H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6914-76-7
- Molecular Formula
- C5H8O2
- Molecular Mass
- 100.12 g/mol
Identifiers
CAS Registry Number
6914-76-7
SMILES
CC1(C(=O)O)CC1
InChI Key
DIZKLZKLNKQFGB-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7)
Names and Synonyms
- 1-Methylcyclopropanecarboxylic Acid Systematic Name
- Cyclopropanecarboxylic acid, 1-methyl- Synonym
- 1-Methylcyclopropanecarboxylic acid Synonym
- 1-Methylcyclopropane-1-carboxylic acid Synonym
- 1-Methylcyclopropanoic acid Synonym
- 1-Methylcyclopropan-1-carboxylic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.12 g/mol | CAS Common Chemistry |
| 100.117 g/mol | RDKit | |
| Canonical SMILES | O=C(O)C1(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H8O2/c1-5(2-3-5)4(6)7/h2-3H2,1H3,(H,6,7) | CAS Common Chemistry |
| InChI Key | InChIKey=DIZKLZKLNKQFGB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 29-30 °C | CAS Common Chemistry |
| Name | 1-Methylcyclopropanecarboxylic 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 | 0.8711 | RDKit |
| Molar Refractivity | 24.97679999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 100.052429496 g/mol | RDKit |
| Boiling Point | 110 °C @ 15 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 = 100.12 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H8O2.
