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21834-92-4

Name Cocal
CAS 21834-92-4
EINECS(EC#) 244-602-3
Molecular Formula C13H16O
MDL Number MFCD00036615
Molecular Weight 188.27
MOL File 21834-92-4.mol
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Chemical Properties

Boiling point  97-99°C 0,7mm
density  0.973 g/mL at 25 °C(lit.)
vapor density  >1 (vs air)
FEMA  3199
refractive index  n20/D 1.534(lit.)
Fp  >230 °F
storage temp.  Inert atmosphere,Store in freezer, under -20°C
form  clear liquid
color  Light yellow to Yellow to Orange
Odor at 100.00 %. aldehydic bitter cocoa nut skin green sweet chocolate fruity butyric
biological source synthetic
Odor Type chocolate
Sensitive  Air Sensitive
JECFA Number 1472
BRN  2043290
Major Application flavors and fragrances
Cosmetics Ingredients Functions PERFUMING
InChI 1S/C13H16O/c1-11(2)8-9-13(10-14)12-6-4-3-5-7-12/h3-7,9-11H,8H2,1-2H3
InChIKey YURDCJXYOLERLO-UHFFFAOYSA-N
SMILES [H]C(C(C1=CC=CC=C1)=CCC(C)C)=O
LogP 4.09
CAS DataBase Reference 21834-92-4(CAS DataBase Reference)
NIST Chemistry Reference 5-Methyl-2-phenyl-2-hexenal(21834-92-4)
EPA Substance Registry System 21834-92-4(EPA Substance)
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Safety Data

Hazard Codes  Xi
Risk Statements 
R36/38:Irritating to eyes and skin .
Safety Statements 
S26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S36/37/39:Wear suitable protective clothing, gloves and eye/face protection .
WGK Germany  3
TSCA  Yes
HS Code  29122990
Storage Class 10 - Combustible liquids
Hazard Classifications Eye Irrit. 2
Skin Irrit. 2
Skin Sens. 1

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