97259-69-3 Purity
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Specification
The molecular formula is C12H20O3.
The synonyms are SCHEMBL8466855, 7-acetoxy-p-menth-1-en-8-ol, Acetic acid, [4-(1-hydroxy-1-methylethyl)cyclohex-1-enyl]methyl ester, [4-(1-Hydroxy-1-methylethyl)-1-cyclohexen-1-yl]methyl acetate.
The molecular weight is 212.28 g/mol.
The IUPAC name is [4-(2-hydroxypropan-2-yl)cyclohexen-1-yl]methyl acetate.
The InChI is InChI=1S/C12H20O3/c1-9(13)15-8-10-4-6-11(7-5-10)12(2,3)14/h4,11,14H,5-8H2,1-3H3.
The InChIKey is GAJGPKMCPGWYGC-UHFFFAOYSA-N.
The canonical SMILES is CC(=O)OCC1=CCC(CC1)C(C)(C)O.
The CAS number is 97259-73-9.
The XLogP3-AA value is 1.2.
Yes, 4-(2-Hydroxy-2-propyl)cyclohexene-1-methyl acetate is canonicalized.