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2-Pentenoic acid,4-methyl-, methyl ester

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Name

2-Pentenoic acid,4-methyl-, methyl ester

EINECS -0
CAS No. 50652-78-3 Density 0.905g/cm3
PSA 26.30000 LogP 1.37160
Solubility Not miscible or difficult to mix in water. Melting Point N/A
Formula C7H12O2 Boiling Point 74-75 ºC 46 mm
Molecular Weight 128.171 Flash Point 47°C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 10-36/37/38
Molecular Structure Molecular Structure of 50652-78-3 (METHYL 4-METHYL-2-PENTENOATE) Hazard Symbols IrritantXi
Synonyms

Methyl 4-methyl-2-pentenoate;Methyl 4-methylpent-2-enoate;

Article Data 7

2-Pentenoic acid,4-methyl-, methyl ester 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

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