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Home> Hot Product Listed 2   > 2H-Pyran-2-one,3,6-dihydro-4,6,6-trimethyl-
165450-17-9 structure

2H-Pyran-2-one,3,6-dihydro-4,6,6-trimethyl-

CAS No.:165450-17-9
Molecular Weight:378.4626
Molecular Formula:C9H8O2S (isomer)
Names and Identifiers
Synonyms

2h-pyran-2-one, 3,6-dihydro-4,6,6-trimethyl- 3,6-dihydro-4,6,6-trimethyl-2h-pyran-2-one 3,6-dihydro-4,6,6-trimethyl-2h-pyran-2-one, 96% 4,6,6-trimethyl-3,6-dihydro-2h-pyran-2-one 4,6,6-trimethyl-3h-pyran-2-one AC1L5V84 AC1Q6H5U AKOS015916702 c-01983 cc-13738 CJ-29240 CTK4F0554 DB-046035 DTXSID00300097 fch1115382 FT-0638272 HE010144 Hydrosorbicacid, 5-hydroxy-3,5-dimethyl-, d-lactone (6CI) I14-50328 J-014916 KB-28923 NSC 134781 nsc134781 nsc-134781 SCHEMBL8079189 ZINC1721536

Inchi
InChI=1S/C20H30N2O5/c1-20(2,3)10-11-21-15(13-17(23)24)18(25)22-16(19(26)27-4)12-14-8-6-5-7-9-14/h5-9,15-16,21H,10-13H2,1-4H3,(H,22,25)(H,23,24)/t15-,16-/m1/s1
InChkey
HLIAVLHNDJUHFG-HZPDHXFCSA-N
Canonical Smiles
CC(C)(C)CCNC(CC(=O)O)C(=O)NC(CC1=CC=CC=C1)C(=O)OC
Isomers Smiles
CC(C)(C)CCN[C@H](CC(=O)O)C(=O)N[C@H](CC1=CC=CC=C1)C(=O)OC
Properties
Density
1.214
Melting Point
80.9-83.4 °C
Vapour
1.29E-13mmHg at 25°C
Refractive Index
1.521
Flash Point
198.1°C
Alpha
D -54.84° (c = 1 in methanol); D20 -39.8° (c = 0.5 in water)
HS Code
29242990
Safety and Handling
Safety Statements
24/25
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

Computational chemical data
  • Molecular Weight:378.4626g/mol
  • Molecular Formula:C9H8O2S
  • XLogP3-AA:_0.1
  • Exact Mass:378.215472
  • Monoisotopic Mass:378.215472
  • Complexity:495
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:105
  • Heavy Atom Count:27
  • Defined Atom Stereocenter Count:2
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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