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514-85-2

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Basic Information
CAS No.: 514-85-2
Name: 9-CIS-RETINAL
Article Data: 37
Molecular Structure:
Molecular Structure of 514-85-2 (9-CIS-RETINAL)
Formula: C20H28O
Molecular Weight: 284.442
Synonyms: 9-cis-3,7-DIMETHYL-9-(2,6,6-TRIMETHYL-1-CYCLO-HEXEN-1-YL)-2,4,6,8-NONATETRAENAL;ISORETINENE a;9-cis-RETINALDEHYDE;
EINECS: 208-188-8
Density: 0.948g/cm3
Melting Point: 56-58 °C(lit.)
Boiling Point: 421.4°Cat760mmHg
Flash Point: 205.4°C
Hazard Symbols:
Risk Codes: 20/21/22-38
Safety: Experimental reproductive effects.When heated to decomposition it emits acrid smoke and irritating fumes.
PSA: 17.07000
LogP: 5.71690
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Chemistry

Molecular Formula: C20H28O
Molecular Weight: 284.435720 g/mol
IUPAC: (2E,4E,6Z,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenal 
The Molecular Structure of 9-cis-Vitamin A aldehyde (CAS NO.514-85-2):

Density: 0.948 g/cm3
Flash Point: 205.4 °C 
Melting Point: 56-58 °C
Storage temp:  −20°C
Enthalpy of Vaporization: 67.54 kJ/mol
Boiling Point: 421.4 °C at 760 mmHg
Vapour Pressure: 2.61E-07 mmHg at 25°C
Polar Surface Area: 17.07Å2
Index of Refraction: 1.54
Molar Refractivity: 94.14 cm3
Molar Volume: 299.8 cm3
Surface Tension: 35.1 dyne/cm
ACD/LogP: 6.54 
ACD/LogD (pH 5.5): 6.54
ACD/LogD (pH 7.4): 6.54
ACD/BCF (pH 5.5): 55087.5
ACD/BCF (pH 7.4): 55087.5
ACD/KOC (pH 5.5): 86144.47
ACD/KOC (pH 7.4): 86144.47 
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+
Smiles: O=C\C=C(\C=C\C=C(/C=C/C1=C(CCCC1(C)C)C)C)C 
Classification Code: Reproductive Effect

Consensus Reports

Reported in EPA TSCA Inventory.

Safety Profile

Experimental reproductive effects.When heated to decomposition it emits acrid smoke and irritating fumes.
Hazard Codes: HarmfulXn
Risk Statements: 20/21/22-38 
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed
R38: Irritating to skin
Safety Statements: 22-36/37 
S22: Do not breathe dust
S36/37: Wear suitable protective clothing and gloves
WGK Germany: 3
RTECS: VH6406500

Specification

 9-cis-Vitamin A aldehyde (CAS NO.514-85-2) is also called as 9-cis-Retinal ; 4-07-00-01254 (Beilstein Handbook Reference) ; 9-C-Retinal ; 9-cis-3,7-Dimethyl-9-(2,6,6-trimethyl-1-cyclohexen-1-yl)- ; 2,4,6,8-nonatetraenal ; 9-cis-Retinaldehyde ; BRN 1914180 ; EINECS 208-188-8 ; Isoretinene A ; Retinal, 9-cis- .