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7058-59-5

Basic Information
CAS No.: 7058-59-5
Name: retinaldehyde
Molecular Structure:
Molecular Structure of 7058-59-5 (retinaldehyde)
Formula: C20H28O
Molecular Weight: 284.43600
Density: 0.948
Boiling Point: 421.4 ºC at 760 mmHg
Flash Point: 205.4 ºC
PSA: 17.07000
LogP: 5.71690
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Specification

The Retinaldehyde, with the cas registry number 7058-59-5, has the Synonyms of 2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-; 2,4,6,8-Nonatetraenal, 3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)-, (all-E)-; all-E-Retinal; all-trans-retina; All-trans-Retinaldehyde; alpha-Retinene; Axerophthal; E-Retinal. It belongs to the Product Categories of Intermediates & Fine Chemicals; Pharmaceuticals; Retinoids; Aldehydes; Antitumor Agents; Building Blocks; C13-C60; Cancer Research.

Physical properties about Retinaldehyde are: (1)ACD/LogP: 6.541; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 6.54; (4)ACD/LogD (pH 7.4): 6.54; (5)ACD/BCF (pH 5.5): 55087.5; (6)ACD/BCF (pH 7.4): 55087.5; (7)ACD/KOC (pH 5.5): 86144.47; (8)ACD/KOC (pH 7.4): 86144.47; (9)#H bond acceptors: 1; (10)#Freely Rotating Bonds: 5; (11)Polar Surface Area: 17.07; (12)Index of Refraction: 1.54; (13)Molar Refractivity: 94.14 cm3; (14)Molar Volume: 299.8 cm3; (15)Polarizability: 37.32 ×10-24 cm3; (16)Surface Tension: 35.1 dyne/cm; (17)Density: 0.948 g/cm3; (18)Flash Point: 205.4 °C; (19)Enthalpy of Vaporization: 67.54 kJ/mol; (20)Boiling Point: 421.4 °C at 760 mmHg; (21)Vapour Pressure: 2.61E-07 mmHg at 25°C; (22)Exact Mass: 284.214016; (23)MonoIsotopic Mass: 284.214016; (24)Topological Polar Surface Area: 17.1; (25)Heavy Atom Count: 21; (26)Complexity: 522.

Additionally, the following data information could be converted into the molecular structure:
(1)SMILES:O=C\C=C(\C=C\C=C(\C=C\C1=C(\CCCC1(C)C)C)C)C
(2)InChI:InChI=1/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+
(3)InChIKey:NCYCYZXNIZJOKI-OVSJKPMPBO
(4)Std. InChI:InChI=1S/C20H28O/c1-16(8-6-9-17(2)13-15-21)11-12-19-18(3)10-7-14-20(19,4)5/h6,8-9,11-13,15H,7,10,14H2,1-5H3/b9-6+,12-11+,16-8+,17-13+