Name: 1,1-DIMETHOXY-4-DIMETHYLAMINOBUT-3-EN-2-ONE
SKU: 67751-23-9

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Basic Information

Molecular Structure:
CAS No.:	67751-23-9
Name:	1,1-DIMETHOXY-4-DIMETHYLAMINOBUT-3-EN-2-ONE
Article Data:	37

Formula:	C₈H₁₅NO₃
Molecular Weight:	173.212
Synonyms:	1,1-Dimethoxy-2-oxo-4-(dimethylamino)-3-butene;1,1-Dimethoxy-4-dimethylaminobut-3-en-2-one;4-Dimethylamino-1,1-dimethoxy-3-butene-2-one;4-Dimethylamino-1,1-dimethoxybut-3-en-2-one;4-(dimethylamino)-1,1-dimethoxybut-3-ene-2-one;
Density:	1.008 g/cm³
Boiling Point:	211.2 °C at 760 mmHg
Flash Point:	81.6 °C
Hazard Symbols:	R36/37/38:Irritating to eyes, respiratory system and skin.;
Risk Codes:	36/37/38
Safety:	26-36/37/39
PSA:	38.77000
LogP:	0.24970

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Specification

The 3-Buten-2-one,4-(dimethylamino)-1,1-dimethoxy-, with the CAS registry number 67751-23-9, is also known as Dichloromethoxyphosphine oxide. This chemical's molecular formula is C₈H₁₅NO₃ and formula weight is 173.21. What's more, its systematic name is (3E)-4-(dimethylamino)-1,1-dimethoxybut-3-en-2-one.

Physical properties of 3-Buten-2-one,4-(dimethylamino)-1,1-dimethoxy- are: (1)ACD/LogP: 1.75; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.59; (4)ACD/LogD (pH 7.4): 1.75; (5)ACD/BCF (pH 5.5): 8.74; (6)ACD/BCF (pH 7.4): 12.55; (7)ACD/KOC (pH 5.5): 147.94; (8)ACD/KOC (pH 7.4): 212.45; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 38.77 Å²; (13)Index of Refraction: 1.452; (14)Molar Refractivity: 46.36 cm³; (15)Molar Volume: 171.6 cm³; (16)Surface Tension: 31 dyne/cm; (17)Density: 1.008 g/cm³; (18)Flash Point: 81.6 °C; (19)Enthalpy of Vaporization: 44.75 kJ/mol; (20)Boiling Point: 211.2 °C at 760 mmHg; (21)Vapour Pressure: 0.184 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is 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, gloves and eye/face protection.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(/C=C/N(C)C)C(OC)OC
(2)InChI: InChI=1S/C8H15NO3/c1-9(2)6-5-7(10)8(11-3)12-4/h5-6,8H,1-4H3/b6-5+
(3)InChIKey: DFZIBCAWOSFLFR-AATRIKPKSA-N