Name: TRIMETHYL 4-PHOSPHONOCROTONATE
SKU: 86120-40-3

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Basic Information

Molecular Structure:
CAS No.:	86120-40-3
Name:	TRIMETHYL 4-PHOSPHONOCROTONATE

Formula:	C₇H₁₃O₅P
Molecular Weight:	208.1489
Synonyms:	4-(Dimethoxyphosphoryl)but-2-enoicacid methyl ester;Trimethyl 4-phosphonocrotonate;methyl (2E)-4-(dimethoxyphosphoryl)but-2-enoate;4-Phosphonocrotonic acid trimethyl ester;methyl (E)-4-dimethoxyphosphorylbut-2-enoate;
Density:	1.169 g/cm³
Boiling Point:	282.8 °C at 760 mmHg
Flash Point:	138.8 °C
Appearance:	clear orange liquid
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	37/39-26
PSA:	71.64000
LogP:	1.20150

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Specification

The 2-Butenoic acid,4-(dimethoxyphosphinyl)-, methyl ester, with the CAS registry number 86120-40-3, has the systematic name of methyl (2E)-4-(dimethoxyphosphoryl)but-2-enoate. It is a kind of clear orange liquid, and the molecular formula of the chemical is C₇H₁₃O₅P.

The characteristics of 2-Butenoic acid,4-(dimethoxyphosphinyl)-, methyl ester are as followings: (1)ACD/LogP; 0.06; (2)# of Rule of 5 Violations; 0; (3)ACD/LogD (pH 5.5); 0.06; (4)ACD/LogD (pH 7.4); 0.06; (5)ACD/BCF (pH 5.5); 1; (6)ACD/BCF (pH 7.4); 1; (7)ACD/KOC (pH 5.5); 25.68; (8)ACD/KOC (pH 7.4); 25.68; (9)#H bond acceptors; 5; (10)#H bond donors; 0; (11)#Freely Rotating Bonds; 6; (12)Polar Surface Area; 71.64 Å²; (13)Index of Refraction; 1.437; (14)Molar Refractivity; 46.67 cm³; (15)Molar Volume; 178 cm³; (16)Polarizability; 18.5×10^-24cm³; (17)Surface Tension; 35.3 dyne/cm; (18)Density; 1.169 g/cm³; (19)Flash Point; 138.8 °C; (20)Enthalpy of Vaporization; 52.16 kJ/mol; (21)Boiling Point; 282.8 °C at 760 mmHg; (22)Vapour Pressure; 0.00329 mmHg at 25°C.

You should be cautious while dealing with this chemical. It irritates to eyes, respiratory system and skin. Therefore, you had better take the following instructions: Wear suitable gloves and eye/face protection, and if in case of contacting with eyes, rinse immediately with plenty of water and seek medical advice.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=P(OC)(OC)C/C=C/C(=O)OC
(2)InChI: InChI=1/C7H13O5P/c1-10-7(8)5-4-6-13(9,11-2)12-3/h4-5H,6H2,1-3H3/b5-4+
(3)InChIKey: PESRINKNQQZURC-SNAWJCMRBD