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Molecule
Pentanoic Acid, 2-Hydroxy-4-Methyl-, Calcium Salt (2:1)
CAS: 93778-33-7 · C6H12CaO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 93778-33-7
- Molecular Formula
- C6H12CaO3
- Molecular Mass
- 172.24 g/mol
Identifiers
CAS Registry Number
93778-33-7
SMILES
CC(C)CC(O)C(=O)O.[Ca]
InChI Key
KAVLLMCTVOLYGI-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O3.Ca/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9);
Names and Synonyms
- Pentanoic Acid, 2-Hydroxy-4-Methyl-, Calcium Salt (2:1) Synonym
- Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) Synonym
- Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1), (±)- Synonym
- Calcium 4-methyl-2-hydroxypentanoate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 172.24 g/mol | CAS Common Chemistry |
| 172.237 g/mol | RDKit | |
| 174.253 g/mol | chempirical lib | |
| Canonical SMILES | [Ca].O=C(O)C(O)CC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O3.Ca/c1-4(2)3-5(7)6(8)9;/h4-5,7H,3H2,1-2H3,(H,8,9); | CAS Common Chemistry |
| InChI Key | InChIKey=KAVLLMCTVOLYGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Pentanoic acid, 2-hydroxy-4-methyl-, calcium salt (2:1) | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 57.53 Ų | RDKit |
| LogP | 0.09719999999999995 | RDKit |
| 0.0972 | RDKit | |
| Molar Refractivity | 38.8516 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 172.041235224 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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MW = 172.24 g/mol. Edit any field — others recompute live.
