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Home> Hot Product Listed P   > pentyl hydroxy(phenyl)acetate
77855-81-3 structure

pentyl hydroxy(phenyl)acetate

CAS No.:77855-81-3
Molecular Weight:556.73002
Molecular Formula:C7H7N3 (isomer)
Names and Identifiers
Synonyms

AC1L878P Benzeneacetic acid, .alpha.-hydroxy-, 4-methylbutyl ester Benzeneacetic acid, .alpha.-hydroxy-, pentyl ester DTXSID70324245 NGKXTAOKHBDGFU-UHFFFAOYSA-N nsc406093 nsc-406093 pentyl 2-hydroxy-2-phenylacetate pentyl hydroxy(phenyl)acetate # pentyl mandelate phenylhydroxyacetic acid pentyl ester SCHEMBL1547678

Inchi
InChI=1/C33H48O7/c1-19(2)29-22(5)12-13-32(40-29)17-26-16-25(39-32)11-10-21(4)14-20(3)8-7-9-24-18-37-30-28(34)23(6)15-27(31(35)38-26)33(24,30)36/h7-10,15,19-20,22,25-30,34,36H,11-14,16-18H2,1-6H3/b8-7+,21-10+,24-9-/t20-,22-,25+,26-,27-,28+,29+,30+,32+,33+/m0/s1
Canonical Smiles
CC1CCC2(CC3CC(O2)CC=C(CC(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)C)OC1C(C)C
Isomers Smiles
C[C@H]1CC[C@]2(C[C@@H]3C[C@H](O2)C/C=C(/C[C@H](/C=C/C=C/4\CO[C@H]5[C@@]4
([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)\C)O[C@@H]1C(C)C
Properties
Melting Point
186-188°
Boiling Point
638.4°C at 760 mmHg
Refractive Index
1.57
Alpha
D27 +107° (c = 0.25 in acetone)
Safety and Handling
Safety Statements
Moderately toxic by ingestion and intraperitoneal routes. When heated to decomposition it emits acrid smoke and irritating fumes.
Computational chemical data
  • Molecular Weight:556.73002g/mol
  • Molecular Formula:C7H7N3
  • Exact Mass:556.340004
  • Monoisotopic Mass:556.340004
  • Complexity:1090
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:7
  • Topological Polar Surface Area:94.4
  • Heavy Atom Count:40
  • Defined Atom Stereocenter Count:10
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:3
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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