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Benzene,2,4-dimethyl-1-propyl- structure
Benzene,2,4-dimethyl-1-propyl- structure

Benzene,2,4-dimethyl-1-propyl-

Iupac Name:methyl (4S,5E,6S)-4-[2-[2-(3,4-dihydroxyphenyl)ethoxy]-2-oxoethyl]-5-ethylidene-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-pyran-3-carboxylate
CAS No.:32619-42-4
Molecular Weight:540.518
1. Names and Identifiers
1.1 Name
Benzene,2,4-dimethyl-1-propyl-
1.2 Synonyms

1,3-Dimethyl-4-propylbenzene 2,4-Dimethyl-1-propylbenzene m-Xylene,4-propyl- (7CI)

1.3 CAS No.
32619-42-4
1.4 CID
5281544
1.5 Molecular Formula
C21H15NO3 (isomer)
1.6 Inchi
InChI=1S/C25H32O13/c1-3-13-14(9-19(29)35-7-6-12-4-5-16(27)17(28)8-12)15(23(33)34-2)11-36-24(13)38-25-22(32)21(31)20(30)18(10-26)37-25/h3-5,8,11,14,18,20-22,24-28,30-32H,6-7,9-10H2,1-2H3/b13-3+/t14-,18+,20+,21-,22+,24-,25-/m0/s1
1.7 InChkey
RFWGABANNQMHMZ-ZCHJGGQASA-N
1.8 Canonical Smiles
CC=C1C(C(=COC1OC2C(C(C(C(O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
1.9 Isomers Smiles
C/C=C/1\[C@@H](C(=CO[C@H]1O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)C(=O)OC)CC(=O)OCCC3=CC(=C(C=C3)O)O
2. 3D Conformer
3. Properties
3.1 Density
1.113
3.2 Melting Point
89-90°C
3.3 Boiling Point
506.3°Cat760mmHg
3.4 Refractive Index
1.629
3.5 Alpha
D20 -147° (H2O, alcohol, or acetone); D20 -127°
4. Safety and Handling
4.1 Safety Statements
24/25
5. 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

6. Computational chemical data
  • Molecular Weight:540.518g/mol
  • Molecular Formula:C21H15NO3
  • Compound Is Canonicalized:True
  • Exact Mass:540.184
  • Monoisotopic Mass:540.184
  • Complexity:873
  • Rotatable Bond Count:11
  • Hydrogen Bond Donor Count:6
  • Hydrogen Bond Acceptor Count:13
  • Topological Polar Surface Area:202A^2
  • Heavy Atom Count:38
  • Defined Atom Stereocenter Count:7
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:1
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB4PAAAAAAAAAAAAAAAAAAAAAAAAAA0QIAAAAAAAAABAAAAGgAACAAADRSwmAMyDoAABgCI AiDSCAACCAAgIAAIiAEGiMgZNjKCMRKicAElwBEPuIfI5rwOIAABAAAAQABAAAIAAACAAAAAAAAA AA==
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