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Cas Database |
| Name |
Methyl trans-3-formyl-2,2-dimethylcyclopropanecarboxylate |
EINECS | 255-303-2 |
| CAS No. | 41301-44-4 | Density | 1.149 g/cm3 |
| PSA | 43.37000 | LogP | 0.63050 |
| Solubility | N/A | Melting Point |
N/A |
| Formula | C8H12O3 | Boiling Point | 186.8 °C at 760 mmHg |
| Molecular Weight | 156.181 | Flash Point | 69.2 °C |
| Transport Information | N/A | Appearance | N/A |
| Safety | Risk Codes | N/A | |
| Molecular Structure |
|
Hazard Symbols | N/A |
| Synonyms |
Cyclopropanecarboxylicacid, 3-formyl-2,2-dimethyl-, methyl ester, trans-;Methyl trans-2,2-dimethyl-3-formylcyclopropanecarboxylate;methyl cis-3-formyl-2,2-dimethylcyclopropanecarboxylate; |
Article Data | 7 |
Methyl trans-3-formyl-2,2-dimethylcyclopropanecarboxylate Specification
The Methyl trans-3-formyl-2,2-dimethylcyclopropanecarboxylate, with the CAS registry number 41301-44-4, is also known as Methyl cis-3-formyl-2,2-dimethylcyclopropanecarboxylate. Its EINECS number is 255-303-2. This chemical's molecular formula is C8H12O3 and molecular weight is 156.18. What's more, its IUPC name is methyl (1R,3R)-3-formyl-2,2-dimethylcyclopropane-1-carboxylate.
Computational chemistry data of Methyl trans-3-formyl-2,2-dimethylcyclopropanecarboxylate are: (1)XLogP3-AA: 0.5; (2)H-Bond Donor: 0; (3)H-Bond Acceptor: 3; (4)Rotatable Bond Count: 3; (5)Tautomer Count: 2; (6)Exact Mass: 156.078644; (7)MonoIsotopic Mass: 156.078644; (8)Topological Polar Surface Area: 43.4; (9)Heavy Atom Count: 11; (10)Formal Charge: 0; (11)Complexity: 196; (12)Isotope Atom Count: 0; (13)Defined Atom StereoCenter Count: 2; (14)Undefined Atom StereoCenter Count: 0; (15)Defined Bond StereoCenter Count: 0; (16)Undefined Bond StereoCenter Count: 0; (17)Covalently-Bonded Unit Count: 1; (18)Feature 3D Acceptor Count: 2; (19)Feature 3D Hydrophobe Count: 1; (20)Effective Rotor Count: 3.6; (21)Conformer Sampling RMSD: 0.6; (22)CID Conformer Count: 3.
You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1(C(C1C(=O)OC)C=O)C
(2)InChI: InChI=1S/C8H12O3/c1-8(2)5(4-9)6(8)7(10)11-3/h4-6H,1-3H3/t5-,6+/m1/s1
(3)InChIKey: KVSRWNPBUMDYOQ-RITPCOANSA-N
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