Typical physical and chemical properties
Catalog Number ACM81541120-1
Product Name Di-p-methylbenzylidenesorbitol
CAS 81541-12-0
Synonyms 1,3:2,4-Di-p-methylbenzylidene sorbitol
IUPAC Name (1R)-1-[(4R,4aR,8aS)-2,6-Bis(4-methylphenyl)-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3]dioxin-4-yl]ethane-1,2-diol
Molecular Weight 386.4
Molecular Formula C22H26O6
Canonical SMILES CC1=CC=C(C=C1)C2OCC3C(O2)C(OC(O3)C4=CC=C(C=C4)C)C(CO)O
InChI InChI=1S/C22H26O6/c1-13-3-7-15(8-4-13)21-25-12-18-20(28-21)19(17(24)11-23)27-22(26-18)16-9-5-14(2)6-10-16/h3-10,17-24H,11-12H2,1-2H3/t17-,18+,19-,20-,21,22/m1/s1
Melting Point 255-262 °C
Complexity 485
Covalently-Bonded Unit Count 1
Defined Atom Stereocenter Count 4
Defined Bond Stereocenter Count 0
Exact Mass 386.17293854
Formal Charge 0
Heavy Atom Count 28
Hydrogen Bond Acceptor Count 6
Hydrogen Bond Donor Count 2
Isomeric SMILES CC1=CC=C(C=C1)C2OC[C@H]3[C@@H](O2)[C@H](OC(O3)C4=CC=C(C=C4)C)[C@@H](CO)O
Isotope Atom Count 0
Monoisotopic Mass 386.17293854
Rotatable Bond Count 4
Topological Polar Surface Area 77.4 Ų
Undefined Atom Stereocenter Count 2
Undefined Bond Stereocenter Count 0
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Spec Sheet Download Spec Sheet

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