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Molecule
4-Methyloctanoic Acid
CAS: 54947-74-9 · C9H18O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54947-74-9
- Molecular Formula
- C9H18O2
- Molecular Mass
- 158.24 g/mol
Identifiers
CAS Registry Number
54947-74-9
SMILES
CCCCC(C)CCC(=O)O
InChI Key
LEGGANXCVQPIAI-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
Names and Synonyms
- 4-Methyloctanoic Acid Systematic Name
- Octanoic acid, 4-methyl- Synonym
- 4-Methyloctanoic acid Synonym
- 4-Methylcaprylic acid Synonym
- Hircinoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.24 g/mol | CAS Common Chemistry |
| 158.24099999999999 g/mol | RDKit | |
| 158.241 g/mol | RDKit | |
| Density | 0.09 g/cm³ | CAS Common Chemistry |
| 0.091518 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(O)CCC(C)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=LEGGANXCVQPIAI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 110.5-111.5 °C | CAS Common Chemistry |
| Name | 4-Methyloctanoic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 37.3 Ų | RDKit |
| LogP | 2.6775 | RDKit |
| 2.88 | chempirical lib | |
| Molar Refractivity | 45.55880000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 158.130679816 g/mol | RDKit |
| Boiling Point | 140-142 °C @ 10 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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Quick conversion
MW = 158.24 g/mol; density = 0.090 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C9H18O2.
