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Home Other Building Blocks Benzenemethanol, α-methyl-, 1-propanoate

Benzenemethanol, α-methyl-, 1-propanoate

CAS No.:
120-45-6
Catalog Number:
AG000Q0X
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
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Product Description
Catalog Number:
AG000Q0X
Chemical Name:
Benzenemethanol, α-methyl-, 1-propanoate
CAS Number:
120-45-6
Molecular Formula:
C11H14O2
Molecular Weight:
178.2277
MDL Number:
MFCD00009305
IUPAC Name:
1-phenylethyl propanoate
InChI:
InChI=1S/C11H14O2/c1-3-11(12)13-9(2)10-7-5-4-6-8-10/h4-9H,3H2,1-2H3
InChI Key:
WCIQNYOXLZQQMU-UHFFFAOYSA-N
SMILES:
CCC(=O)OC(c1ccccc1)C
EC Number:
204-397-3
NSC Number:
406571
FEMA Number:
2689
Properties
Complexity:
160  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
0
Defined Bond Stereocenter Count:
0
Exact Mass:
178.099g/mol
Formal Charge:
0
Heavy Atom Count:
13  
Hydrogen Bond Acceptor Count:
2  
Hydrogen Bond Donor Count:
0
Isotope Atom Count:
0
Molecular Weight:
178.231g/mol
Monoisotopic Mass:
178.099g/mol
Rotatable Bond Count:
4  
Topological Polar Surface Area:
26.3A^2
Undefined Atom Stereocenter Count:
1  
Undefined Bond Stereocenter Count:
0
XLogP3:
2.5  
Literature
Title Journal
Fragrance material review on α-methylbenzyl propionate. Food and chemical toxicology : an international journal published for the British Industrial Biological Research Association 20120901
Chemoenzymatic dynamic kinetic resolution of rac-1-phenylethanol in ionic liquids and ionic liquids/supercritical carbon dioxide systems. Biotechnology letters 20061001
Molecular and pharmacological analysis of an octopamine receptor from American cockroach and fruit fly in response to plant essential oils. Archives of insect biochemistry and physiology 20050701
Properties