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Molecule
2-[1-(Carboxymethyl)cyclohexyl]acetic acid
CAS: 4355-11-7 · C10H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4355-11-7
- Molecular Formula
- C10H16O4
- Molecular Mass
- 200.23 g/mol
Identifiers
CAS Registry Number
4355-11-7
SMILES
O=C(O)CC1(CC(=O)O)CCCCC1
InChI Key
YQPCHPBGAALCRT-UHFFFAOYSA-N
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)
Names and Synonyms
- 2-[1-(Carboxymethyl)cyclohexyl]acetic acid Synonym
- 1,1-Cyclohexanediacetic Acid Synonym
- 1,1-Cyclohexanediacetic acid Synonym
- NSC 169443 Synonym
- NSC 39839 Synonym
- 1,1-Bis(carboxymethyl)cyclohexane Synonym
- (1-Carboxymethyl-cyclohexyl)-acetic acid Synonym
- 2,2′-(Cyclohexane-1,1-diyl)diacetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 200.23 g/mol | CAS Common Chemistry |
| 200.23399999999995 g/mol | RDKit | |
| 200.234 g/mol | RDKit | |
| 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 |
| 1.8863 | RDKit | |
| Molar Refractivity | 50.02360000000003 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 200.104858992 g/mol | RDKit |
| Boiling Point | 115-133 °C @ 1.5 Torr | CAS Common Chemistry |
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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MW = 200.23 g/mol. Edit any field — others recompute live.
Related
Related molecules
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1,4-Dimethyl Trans-1,4-Cyclohexanedicarboxylate
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Diethyl 1,1-Cyclobutanedicarboxylate
CAS 3779-29-1
