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Suberic Acid
CAS: 505-48-6 | C8H14O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
505-48-6
Molecular Formula:
C8H14O4
Molecular Mass:
174.20 g/mol
Names and Synonyms:
Suberic Acid
Octanedioic acid
Suberic acid
Hexamethylenedicarboxylic acid
1,6-Hexanedicarboxylic acid
1,8-Octanedioic acid
1,6-Dicarboxyhexane
Cork acid
NSC 25952
NSC 53777
Identifiers:
SMILES:
O=C(O)CCCCCCC(=O)O
InChI:
InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12)
Key Properties
Boiling Point
345.5 °C
CAS Common Chemistry
Melting Point
144 °C
CAS Common Chemistry
Density
1.27 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 | 174.20 g/mol | CAS Common Chemistry |
| 174.196 g/mol | RDKit | |
| 174.089208928 g/mol | RDKit | |
| Density | 1.27 g/cm³ | CAS Common Chemistry |
| 1.272 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Suberic_acid | CAS Common Chemistry |
| Boiling Point | 345.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C8H14O4/c9-7(10)5-3-1-2-4-6-8(11)12/h1-6H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=TYFQFVWCELRYAO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | Suberic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.4962000000000002 | RDKit |
| Molar Refractivity | 42.97360000000001 | RDKit |
