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126839-95-0

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Basic Information
CAS No.: 126839-95-0
Name: 4-N-PENTYLPHENOL-2,3,5,6-D4, OD
Molecular Structure:
Molecular Structure of 126839-95-0 (4-N-PENTYLPHENOL-2,3,5,6-D4, OD)
Formula: C11H11D5O
Molecular Weight: 169.27
Synonyms: 4-Pentylphenol-2,3,5,6-d4,OD;
Density: 0.995 g/cm3
Boiling Point: 250.499 °C at 760 mmHg
Flash Point: 135.035 °C
PSA: 20.23000
LogP: 3.12490
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    Phen-2,3,5,6-d4-ol-d,4-pentyl- (9CI)

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  • Phen-2,3,5,6-d4-ol-d,4-pentyl- (9CI)

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  • Phen-2,3,5,6-d4-ol-d,4-pentyl- (9CI)

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  • Phen-2,3,5,6-d4-ol-d,4-pentyl- (9CI)

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Specification

The Phen-2,3,5,6-d4-ol-d,4-pentyl- (9CI), with the CAS registry number 126839-95-0, is also called 4-Pentylphenol-2,3,5,6-d4,OD. It is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C11H11D5O.

The characteristics of Phen-2,3,5,6-d4-ol-d,4-pentyl- (9CI) are as followings: (1)ACD/LogP: 4.10; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.104; (4)ACD/LogD (pH 7.4): 4.104; (5)ACD/BCF (pH 5.5): 774.778; (6)ACD/BCF (pH 7.4): 773.715; (7)ACD/KOC (pH 5.5): 4070.728; (8)ACD/KOC (pH 7.4): 4065.143; (9)#H bond acceptors: 1; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 20.23 Å2; (13)Index of Refraction: 1.518; (14)Molar Refractivity: 51.582 cm3; (15)Molar Volume: 170.201 cm3; (16)Polarizability: 20.449×10-24cm3; (17)Surface Tension: 36.462 dyne/cm; (18)Density: 0.995 g/cm3; (19)Flash Point: 135.035 °C; (20)Enthalpy of Vaporization: 50.75 kJ/mol; (21)Boiling Point: 250.499 °C at 760 mmHg; (22)Vapour Pressure: 0.014 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: [2H]c1c(c(c(c(c1CCCCC)[2H])[2H])O[2H])[2H]
(2)InChI: InChI=1/C11H16O/c1-2-3-4-5-10-6-8-11(12)9-7-10/h6-9,12H,2-5H2,1H3/i6D,7D,8D,9D/hD
(3)InChIKey: ZNPSUQQXTRRSBM-WLWDFMJJEG