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Molecule
5-Methylhexanoic Acid
CAS: 628-46-6 · C7H14O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 628-46-6
- Molecular Formula
- C7H14O2
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
628-46-6
SMILES
CC(C)CCCC(=O)O
InChI Key
MHPUGCYGQWGLJL-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9)
Names and Synonyms
- 5-Methylhexanoic Acid Synonym
- Hexanoic acid, 5-methyl- Synonym
- Caproic acid, δ-methyl- Synonym
- 5-Methylhexanoic acid Synonym
- Isoenanthic acid Synonym
- 5-Methylhexylic acid Synonym
- 5-Methylcaproic acid Synonym
- NSC 1075 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.187 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.9140 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 216 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O2/c1-6(2)4-3-5-7(8)9/h6H,3-5H2,1-2H3,(H,8,9) | CAS Common Chemistry |
| InChI Key | InChIKey=MHPUGCYGQWGLJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-25 °C | CAS Common Chemistry |
| Name | 5-Methylhexanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 1.8973 | RDKit |
| Molar Refractivity | 36.32479999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8571 | RDKit |
| 0.86 | chempirical lib | |
| Exact Mass | 130.099379688 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 = 130.19 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O2.
