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3-(1,1-Dimethylethyl)Hexanedioic Acid
CAS: 10347-88-3 | C10H18O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
10347-88-3
Molecular Formula:
C10H18O4
Molecular Mass:
202.25 g/mol
Names and Synonyms:
3-(1,1-Dimethylethyl)Hexanedioic Acid
Hexanedioic acid, 3-(1,1-dimethylethyl)-
Hexanedioic acid, 3-tert-butyl-
3-(1,1-Dimethylethyl)hexanedioic acid
3-tert-Butyladipic acid
3-tert-Butyl-1,6-hexanedioic acid
3-tert-Butylhexanedioic acid
NSC 158330
Identifiers:
SMILES:
CC(C)(C)C(CCC(=O)O)CC(=O)O
InChI:
InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14)
Key Properties
Melting Point
117 °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 | 202.25 g/mol | CAS Common Chemistry |
| 202.24999999999997 g/mol | RDKit | |
| 202.120509056 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CCC(CC(=O)O)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18O4/c1-10(2,3)7(6-9(13)14)4-5-8(11)12/h7H,4-6H2,1-3H3,(H,11,12)(H,13,14) | CAS Common Chemistry |
| InChI Key | InChIKey=LHSCNQRBIIDZCB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117 °C | CAS Common Chemistry |
| Name | 3-(1,1-Dimethylethyl)hexanedioic acid | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 74.6 Ų | RDKit |
| LogP | 1.9882000000000002 | RDKit |
| Molar Refractivity | 52.06760000000003 | RDKit |
