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50652-78-3

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Basic Information
CAS No.: 50652-78-3
Name: METHYL 4-METHYL-2-PENTENOATE
Article Data: 7
Molecular Structure:
Molecular Structure of 50652-78-3 (METHYL 4-METHYL-2-PENTENOATE)
Formula: C7H12O2
Molecular Weight: 128.171
Synonyms: Methyl 4-methyl-2-pentenoate;Methyl 4-methylpent-2-enoate;
EINECS: -0
Density: 0.905g/cm3
Boiling Point: 74-75 ºC 46 mm
Flash Point: 47°C
Solubility: Not miscible or difficult to mix in water.
Hazard Symbols: IrritantXi
Risk Codes: 10-36/37/38
Safety: 26-36
PSA: 26.30000
LogP: 1.37160
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Specification

The 2-Pentenoic acid,4-methyl-, methyl ester, with the CAS registry number 50652-78-3, is also known as Methyl 4-methyl-2-pentenoate. This chemical's molecular formula is C7H12O2 and molecular weight is 128.17. What's more, its IUPAC name is Methyl (E)-4-methylpent-2-enoate. The product should be sealed and stored in containers with dry inert gas which are placed in cool, ventilated and dry places. It should be ensured that the workshop is well ventilated or equipped with exhaust device.

Physical properties of 2-Pentenoic acid,4-methyl-, methyl ester are: (1)XLogP3-AA: 1.7; (2)H-Bond Donor: 0; (3)H Bond Acceptor: 2; (4)Rotatable Bond Count: 3; (5)Exact Mass: 128.08373; (6)MonoIsotopic Mass: 128.08373; (7)Topological Polar: Surface Area: 26.3; (8)Heavy Atom Count: 9; (9)Formal Charge: 0; (10)Complexity: 114; (11)Isotope Atom Count: 0; (12)Defined Atom StereoCenter Count: 0; (13)Undefined Atom StereoCenter Count: 0; (14)Defined Bond StereoCenter Count: 1; (15)Undefined Bond StereoCenter Count: 0; (16)Covalently-Bonded Unit Count: 1; (17)Feature 3D Acceptor Count: 1; (18)Feature 3D Hydrophobe Count: 1; (19)Effective Rotor Count: 3; (20)Conformer Sampling RMSD: 0.6; (21)CID Conformer Count: 5.

When you are using this chemical, please be cautious about it as the following:
It is flammable and irritating to eyes, respiratory system and skin. In case of contact with eyes, you should rinse immediately with plenty of water and seek medical advice. When using it, you need wear suitable protective clothing.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)C=CC(=O)OC
(2)InChI: InChI=1S/C7H12O2/c1-6(2)4-5-7(8)9-3/h4-6H,1-3H3/b5-4+
(3)InChIKey: YVOAQDZUARKSRL-SNAWJCMRSA-N