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Molecule
2-Butenoic Acid, 4-(Dimethylamino)-, Hydrochloride (1:1), (2E)-
CAS: 848133-35-7 · C6H12ClNO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 848133-35-7
- Molecular Formula
- C6H12ClNO2
- Molecular Mass
- 165.62 g/mol
Identifiers
CAS Registry Number
848133-35-7
SMILES
CN(C)C/C=C/C(=O)O.Cl
InChI Key
UUHNQHFOIVLAQX-BJILWQEISA-N
InChI
InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+;
Names and Synonyms
- 2-Butenoic Acid, 4-(Dimethylamino)-, Hydrochloride (1:1), (2E)- Systematic Name
- 2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1), (2E)- Synonym
- 2-Butenoic acid, 4-(dimethylamino)-, hydrochloride, (2E)- Synonym
- (E)-4-(Dimethylamino)-2-butenoic acid hydrochloride Synonym
- (2E)-4-(Dimethylamino)-2-butenoic acid hydrochloride Synonym
- (2E)-4-(Dimethylamino)but-2-enoic acid hydrogenchloride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 165.62 g/mol | CAS Common Chemistry |
| 165.617 g/mol | chempirical lib | |
| Canonical SMILES | Cl.O=C(O)C=CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO2.ClH/c1-7(2)5-3-4-6(8)9;/h3-4H,5H2,1-2H3,(H,8,9);1H/b4-3+; | CAS Common Chemistry |
| InChI Key | InChIKey=UUHNQHFOIVLAQX-BJILWQEISA-N | CAS Common Chemistry |
| Name | 2-Butenoic acid, 4-(dimethylamino)-, hydrochloride (1:1), (2E)- | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 40.540000000000006 Ų | RDKit |
| 40.54 Ų | RDKit | |
| 40.31 Ų | chempirical lib | |
| LogP | 0.6106 | RDKit |
| Molar Refractivity | 42.57780000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 165.055656304 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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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 = 165.62 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12ClNO2.
