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Dodecanedioic Acid
CAS: 693-23-2 | C12H22O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
693-23-2
Molecular Formula:
C12H22O4
Molecular Mass:
230.30 g/mol
Names and Synonyms:
Dodecanedioic Acid
Dodecanedioic acid
1,10-Decanedicarboxylic acid
1,12-Dodecanedioic acid
Decamethylenedicarboxylic acid
1,10-Dicarboxydecane
n-Dodecanedioic acid
SL-AH
Corfree M 2
n-Dodecane-α,ω-dioic acid
NSC 400242
LCA 141
Identifiers:
SMILES:
O=C(O)CCCCCCCCCCC(=O)O
InChI:
InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16)
Key Properties
Boiling Point
205-210 °C @ Press: 1 Torr
CAS Common Chemistry
Melting Point
130-132 °C
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 | 230.30 g/mol | CAS Common Chemistry |
| 230.30399999999995 g/mol | RDKit | |
| 230.151809184 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dodecanedioic_acid | CAS Common Chemistry |
| Boiling Point | 205-210 °C @ Press: 1 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CCCCCCCCCCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C12H22O4/c13-11(14)9-7-5-3-1-2-4-6-8-10-12(15)16/h1-10H2,(H,13,14)(H,15,16) | CAS Common Chemistry |
| InChI Key | InChIKey=TVIDDXQYHWJXFK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 130-132 °C | CAS Common Chemistry |
| Name | Dodecanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 3.0566000000000013 | RDKit |
| Molar Refractivity | 61.441600000000044 | RDKit |
