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Home> Hot Product Listed B   > Benzoic acid, 2-[[[(3-butynyloxy)carbonyl]amino]sulfonyl]-, methyl ester
472-61-7 structure

Benzoic acid, 2-[[[(3-butynyloxy)carbonyl]amino]sulfonyl]-, methyl ester

Iupac Name:6-hydroxy-3-[(1E,3E,5E,7E,9E,11E,13E,15E,17E)-18-(4-hydroxy-2,6,
6-trimethyl-3-oxocyclohexen-1-yl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,
9,11,13,15,17-nonaenyl]-2,4,4-trimethylcyclohex-2-en-1-one
CAS No.:472-61-7
Molecular Weight:596.83848
Molecular Formula:C13H20N2O2 (isomer)
Names and Identifiers
Synonyms

Inchi
InChI=1/C40H52O4/c1-27(17-13-19-29(3)21-23-33-31(5)37(43)35(41)25-39(33,7)8)15-11-12-16-28(2)18-14-20-30(4)22-24-34-32(6)38(44)36(42)26-40(34,9)10/h11-24,35-36,41-42H,25-26H2,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+
Canonical Smiles
CC1=C(C(CC(C1=O)O)(C)C)C=CC(=CC=CC(=CC=CC=C(C)C=CC=C(C)C=CC2=C(C(=O)C(CC2(C)C)O)C)C)C
Isomers Smiles
CC1=C(C(CC(C1=O)O)(C)C)/C=C/C(=C/C=C/C(=C/C=C/C=C(/C=C/C=C(/C=C/C2=C(C(=
O)C(CC2(C)C)O)C)\C)\C)/C)/C
Properties
Melting Point
215-216℃
Vapour
1.14E-27mmHg at 25°C
Refractive Index
1.595
HS Code
29339990
Safety and Handling
Risk Statements
R20/21/22
Safety Statements
S24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:596.83848g/mol
  • Molecular Formula:C13H20N2O2
  • Exact Mass:596.38656
  • Monoisotopic Mass:596.38656
  • Complexity:1340
  • Rotatable Bond Count:10
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:74.6
  • Heavy Atom Count:44
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:2
  • Defined Bond Stereocenter Count:9
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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