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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
Names and Synonyms:
Sebacic Acid
Decanedioic acid
Sebacic acid
1,8-Octanedicarboxylic acid
1,10-Decanedioic acid
n-Decanedioic acid
NSC 19492
NSC 97405
Identifiers:
SMILES:
O=C(O)CCCCCCCCC(=O)O
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)
Key Properties
Boiling Point
294.5 °C
CAS Common Chemistry
Melting Point
130.8 °C
CAS Common Chemistry
Density
1.23 g/cm³
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 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 |
| Molar Refractivity | 52.207600000000035 | RDKit |
