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Molecule
Pimelic Acid
CAS: 111-16-0 · C7H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-16-0
- Molecular Formula
- C7H12O4
- Molecular Mass
- 160.17 g/mol
Identifiers
CAS Registry Number
111-16-0
SMILES
O=C(O)CCCCCC(=O)O
InChI Key
WLJVNTCWHIRURA-UHFFFAOYSA-N
InChI
InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11)
Names and Synonyms
- Pimelic Acid Synonym
- Heptanedioic acid Synonym
- Pimelic acid Synonym
- 1,7-Heptanedioic acid Synonym
- 1,5-Pentanedicarboxylic acid Synonym
- Pileric acid Synonym
- NSC 30112 Synonym
- Pimeric acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 160.17 g/mol | CAS Common Chemistry |
| 160.169 g/mol | RDKit | |
| Density | 1.01 g/cm³ | CAS Common Chemistry |
| 1.0119 g/cm3 @ 4 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pimelic_acid | CAS Common Chemistry |
| Boiling Point | 342 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C7H12O4/c8-6(9)4-2-1-3-5-7(10)11/h1-5H2,(H,8,9)(H,10,11) | CAS Common Chemistry |
| InChI Key | InChIKey=WLJVNTCWHIRURA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106 °C | CAS Common Chemistry |
| Name | Pimelic acid | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.1061 | RDKit |
| Molar Refractivity | 38.3566 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.7143 | RDKit |
| 0.71 | chempirical lib | |
| Exact Mass | 160.073558864 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 = 160.17 g/mol; density = 1.010 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H12O4.
