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Molecule
Sebacic Acid
CAS: 111-20-6 · C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 111-20-6
- Molecular Formula
- C10H18O4
- Molecular Mass
- 202.25 g/mol
Identifiers
CAS Registry Number
111-20-6
SMILES
O=C(O)CCCCCCCCC(=O)O
InChI Key
CXMXRPHRNRROMY-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
Names and Synonyms
- Sebacic Acid Synonym
- Decanedioic acid Synonym
- Sebacic acid Synonym
- 1,8-Octanedicarboxylic acid Synonym
- 1,10-Decanedioic acid Synonym
- n-Decanedioic acid Synonym
- NSC 19492 Synonym
- NSC 97405 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| Density | 1.23 g/cm³ | CAS Common Chemistry |
| 1.231 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Sebacic_acid | CAS Common Chemistry |
| Boiling Point | 294.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=CXMXRPHRNRROMY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130.8 °C | CAS Common Chemistry |
| Name | Sebacic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 2.2763999999999998 | RDKit |
| 2.2764 | RDKit | |
| 2.39 | chempirical lib | |
| Molar Refractivity | 52.207600000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 202.120509056 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 = 202.25 g/mol; density = 1.230 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H18O4.
