The 4-Pentenoic acid,2-methyl-, with the CAS registry number of 1575-74-2, is also known as 2-Methylpent-4-en-1-oic acid. It belongs to the product categories of Pharmaceutical Raw Materials; Alphabetical Listings; Flavors and Fragrances; M-N. Its EINECS registry number is 216-404-7. This chemical's molecular formula is C6H10O2 and molecular weight is 114.14. What's more, its IUPAC name is 2-Methylpent-4-enoic acid. In addition, it must be stored in airtight containers and placed in a dry, cool place. This chemical is prepared by reaction of Diethyl malonate with Dimethyl sulfate. The reaction needs reagent Allyl chloride. It can be used as raw material for fruit flavor.
Physical properties about the 4-Pentenoic acid,2-methyl- are: (1)ACD/LogP: 1.34; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.45; (4)ACD/LogD (pH 7.4): -1.35; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 16.4; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 26.3 Å2; (13)Index of Refraction: 1.441; (14)Molar Refractivity: 31.09 cm3; (15)Molar Volume: 117.6 cm3; (16)Density: 0.969 g/cm3; (17)Flash Point: 88.1 °C; (18)Enthalpy of Vaporization: 47.05 kJ/mol; (19)Boiling Point: 190.6 °C at 760 mmHg; (20)Vapour Pressure: 0.237 mmHg at 25 °C.
When you are using this chemical, please be cautious about it as the following:
As a chemical, it is irritating to eyes, respiratory system and skin. If contact with eyes accidently, rinse immediately with plenty of water and seek medical advice. The dust of this chemical can not be breathed. In addition, during using it, wear suitable protective clothing, gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)C(C)C\C=C
(2) InChI: InChI=1/C6H10O2/c1-3-4-5(2)6(7)8/h3,5H,1,4H2,2H3,(H,7,8)
(3) InChIKey: HVRZYSHVZOELOH-UHFFFAOYAA
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