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Chemical Product CAS:122-48-52-Butanone,4-(4-hydroxy-3-methoxyphenyl)-

CAS:122-48-5
2-Butanone,4-(4-hydroxy-3-methoxyphenyl)-

  • CAS No:

    122-48-5
  • Name:

    2-Butanone,4-(4-hydroxy-3-methoxyphenyl)-
  • Molecular Formula:

    C11H14O3
  • Molecular Weight:

    194.23
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2-Butanone,4-(4-hydroxy-3-methoxyphenyl)- ( CASNO:122-48-5 )

Identification and Related Records
Name:
2-Butanone,4-(4-hydroxy-3-methoxyphenyl)-
CAS Registry number:
122-48-5
Iupac name:
4-(4-hydroxy-3-methoxyphenyl)butan-2-one
Synonyms:
Zingiberone
Zingerone
NSC 15335
Gingerone
4-Hydroxy-3-methoxybenzylacetone
4-(4-Hydroxy-3-methoxyphenyl)-2-butanone
3-Methoxy-4-hydroxybenzylacetone
(4-Hydroxy-3-methoxyphenyl)ethylmethyl ketone
EINECS(EC#):
204-548-3
Molecular Formula:
C11H14O3
Molecular Weight:
194.23
Inchi:
InChI=1/C11H14O3/c1-8(12)3-4-9-5-6-10(13)11(7-9)14-2/h5-7,13H,3-4H2,1-2H3
InChIKey:
OJYLAHXKWMRDGS-UHFFFAOYSA-N
Canonical SMILES:
CC(=O)CCC1=CC(=C(C=C1)O)OC
Chemical and Physical Properties
Appearance:
Clear slightly yellow liquid.
Density:
1.14
Melting Point:
40-41℃
Boiling Point:
141℃ (0.5 mmHg)
Vapour:
0.000143mmHg at 25°C
Refractive Index:
1.541
Flash Point:
>110℃
Solubilities:
Insoluble
Color/Form:
Crystals from acetone, petroleum ether, ether plus petroleum ether
Stability:
No data.
HS Code:
29333999
Storage temp:
Keep away from heat, sparks, and flame. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
Spectral properties:
INDEX OF REFRACTION: 1.5440-1.5450 @ 20 DEG C/D
MASS: 1093 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
Computed Properties:
Molecular Weight:194.22706 [g/mol]
Molecular Formula:C11H14O3
XLogP3:0.8
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:4
Tautomer Count:9
Exact Mass:194.094294
MonoIsotopic Mass:194.094294
Topological Polar Surface Area:46.5
Heavy Atom Count:14
Formal Charge:0
Complexity:191
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:1
Effective Rotor Count:4
Conformer Sampling RMSD:0.6
CID Conformer Count:49
Safety and Handling
Risk Statements:
R36/37/38
Safety Statements:
26-36
HazardClass:
4.1
Safety:
Safety Information of  Vanillyl acetone (122-48-5):
Risk Statements: 36/37/38
36:  Irritating to the eyes 
37:  Irritating to the respiratory system 
38:  Irritating to the skin  
Safety Statements: 26-36
26:  In case of contact with eyes, rinse immediately with plenty of water and seek medical advice 
36:  Wear suitable protective clothing  
PackingGroup:
II; III
Formulations/Preparations:
COMMERCIAL PRODUCT CONTAINS A MINIMUM OF 93% ZINGERONE.
Exposure Standards and Regulations:
Zingerone is a food additive permitted for direct addition to food for human consumption as a synthetic flavoring substance and adjuvant in accordance with the following conditions: a) they are used in the minimum quantity required to produce their intended effect, and otherwise in accordance with all the principles of good manufacturing practice, and 2) they consist of one or more of the following, used alone or in combination with flavoring substances and adjuvants generally recognized as safe in food, prior-sanctioned for such use, or regulated by an appropriate section in this part.
OF DIRECT FOOD ADDITIVES- LIMITATIONS: SYNTHETIC FLAVOR.
Specification:

Safety Statements:26-36
26:In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36:Wear suitable protective clothing
Report:
Reported in EPA TSCA Inventory.
Disposal Methods:
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
Use and Manufacturing
Use and Manufacturing:
Methods of Manufacturing

Isolated from ginger root or prepared from vanillin and acetone followed by catalytic hydrogenation: Nomura, J Chem Soc 111, 769 (1917); Nomura, US patents 1,263,796 (1918), 1,306,710 (1919); Cotton, US patent 2,381,210 (1945 to Penn Coal Prod Co).
Usage:
Flavor ingredient.
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