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1,1-Cyclohexanediacetic Acid
CAS: 4355-11-7 | C10H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4355-11-7
Molecular Formula:
C10H16O4
Molecular Mass:
200.23 g/mol
Names and Synonyms:
1,1-Cyclohexanediacetic Acid
1,1-Cyclohexanediacetic acid
NSC 169443
NSC 39839
1,1-Bis(carboxymethyl)cyclohexane
(1-Carboxymethyl-cyclohexyl)-acetic acid
2,2′-(Cyclohexane-1,1-diyl)diacetic acid
2-[1-(Carboxymethyl)cyclohexyl]acetic acid
Identifiers:
SMILES:
O=C(O)CC1(CC(=O)O)CCCCC1
InChI:
InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14)
Key Properties
Boiling Point
115-133 °C @ Press: 1.5 Torr
CAS Common Chemistry
Melting Point
181 °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 | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999995 g/mol | RDKit | |
| 200.104858992 g/mol | RDKit | |
| Boiling Point | 115-133 °C @ Press: 1.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CC1(CC(=O)O)CCCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H16O4/c11-8(12)6-10(7-9(13)14)4-2-1-3-5-10/h1-7H2,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=YQPCHPBGAALCRT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 181 °C | CAS Common Chemistry |
| Name | 1,1-Cyclohexanediacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.8862999999999996 | RDKit |
| Molar Refractivity | 50.02360000000003 | RDKit |
