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94086-78-9

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Basic Information
CAS No.: 94086-78-9
Name: isopropyl 4-[4-[N,N-bis(2-hydroxyethyl)amino]phenyl]butyrate
Molecular Structure:
Molecular Structure of 94086-78-9 (isopropyl 4-[4-[N,N-bis(2-hydroxyethyl)amino]phenyl]butyrate)
Formula: C17H27NO4
Molecular Weight: 309.40058
Synonyms: Isopropyl 4-(4-(N,N-bis(2-hydroxyethyl)amino)phenyl)butyrate;
EINECS: 301-868-6
Density: 1.126 g/cm3
Boiling Point: 473.5 °C at 760 mmHg
Flash Point: 240.1 °C
PSA: 70.00000
LogP: 1.75190
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  • isopropyl 4-[4-[N,N-bis(2-hydroxyethyl)amino]phenyl]butyrate

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    isopropyl 4-[4-[N,N-bis(2-hydroxyethyl)amino]phenyl]butyrate

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Specification

The Benzenebutanoic acid,4-[bis(2-hydroxyethyl)amino]-, 1-methylethyl ester, with the CAS registry number 94086-78-9, is also known as Isopropyl 4-(4-(N,N-bis(2-hydroxyethyl)amino)phenyl)butyrate. Its EINECS registry number is 301-868-6. This chemical's molecular formula is C17H27NO4 and molecular weight is 309.40058. Its IUPAC name is called propan-2-yl 4-[4-[bis(2-hydroxyethyl)amino]phenyl]butanoate.

Physical properties of Benzenebutanoic acid,4-[bis(2-hydroxyethyl)amino]-, 1-methylethyl ester: (1)ACD/LogP: 2.24; (2)ACD/LogD (pH 5.5): 1.83; (3)ACD/LogD (pH 7.4): 2.23; (4)ACD/BCF (pH 5.5): 11.61; (5)ACD/BCF (pH 7.4): 29.12; (6)ACD/KOC (pH 5.5): 154.16; (7)ACD/KOC (pH 7.4): 386.57; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 13; (11)Index of Refraction: 1.548; (12)Molar Refractivity: 87.34 cm3; (13)Molar Volume: 274.6 cm3; (14)Surface Tension: 47.2 dyne/cm; (15)Density: 1.126 g/cm3; (16)Flash Point: 240.1 °C; (17)Enthalpy of Vaporization: 77.6 kJ/mol; (18)Boiling Point: 473.5 °C at 760 mmHg; (19)Vapour Pressure: 9.04E-10 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC(C)OC(=O)CCCC1=CC=C(C=C1)N(CCO)CCO
(2)InChI: InChI=1S/C17H27NO4/c1-14(2)22-17(21)5-3-4-15-6-8-16(9-7-15)18(10-12-19)11-13-20/h6-9,14,19-20H,3-5,10-13H2,1-2H3
(3)InChIKey: QDRCRYJKFQEJNJ-UHFFFAOYSA-N