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Malus sylvestris extract

CAT: 1266-JH511692Size: 1 EachDry Ice: NoHazardous: No
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CAS Number
85251-63-4
Stability
Stable at room temperature in closed containers under normal storage and handling conditions.
Product Name Synonym
Apple, Malus sylvestris, ext.
Physical Properties
White Solid
Safety Statements
S26; S36/37
Density
1.18
Flash Point
265.445oC
Melting Point
233 - 235 °C (ethanol)

Chemical Information

Apple, Malus sylvestris, ext.

See also: Apple extract (annotation moved to); Apple, Malussylvestris, ext. (annotation moved to).

CAS Number85251-63-4
PubChem CID168266297
IUPAC Namebis(6,6-dimethyl-1'-propan-2-ylspiro[bicyclo[3.1.1]heptane-2,3'-cyclobutane]-1'-ol);1'-propan-2-ylspiro[bicyclo[3.3.1]nonane-9,3'-cyclobutane]-1'-ol;1'-propan-2-ylspiro[bicyclo[2.2.2]octane-2,3'-cyclobutane]-1'-ol
Molecular FormulaC59H102O4
Molecular Weight875.4
Topological Polar Surface Area80.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Heavy Atom Count63
Formal Charge0
Complexity815
SMILES
CC(C)C1(CC2(C1)CCC3CC2C3(C)C)O.CC(C)C1(CC2(C1)CCC3CC2C3(C)C)O.CC(C)C1(CC2(C1)CC3CCC2CC3)O.CC(C)C1(CC2(C1)C3CCCC2CCC3)O
InChI
InChI=1S/3C15H26O.C14H24O/c2*1-10(2)15(16)8-14(9-15)6-5-11-7-12(14)13(11,3)4;1-11(2)15(16)9-14(10-15)12-5-3-6-13(14)8-4-7-12;1-10(2)14(15)8-13(9-14)7-11-3-5-12(13)6-4-11/h2*10-12,16H,5-9H2,1-4H3;11-13,16H,3-10H2,1-2H3;10-12,15H,3-9H2,1-2H3
InChIKey
OXQSBLNRHJRCGM-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Apple, Malus sylvestris, ext.
CAS: 85251-63-4
CID: 168266297
Formula: C59H102O4
MW: 875.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight875.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count4
Rotatable Bond Count4
Exact Mass874.77781173
Monoisotopic Mass874.77781173
Topological Polar Surface Area80.9 Ų
Heavy Atom Count63
Formal Charge0
Complexity815
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count4
Compound Is CanonicalizedYes

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