| CAS Number: 67590-35-6 2-benzyl-2-(hydroxymethyl)propane-1,3-diol |
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| General Information | ||||||
| Product Number: 67590356
CAS Registry Number: 67590-35-6
Name:
1,3-Propanediol, 2-(hydroxymethyl)-2-(phenylmethyl)-
2-Benzyl-2-(hydroxymethyl)propane-1,3-diol
Chemical Formula: C11H16O3
Exact Mass: 196.11
Molecular Weight: 196.24
m/z: 196.11 (100.0%), 197.11 (12.0%)
Elemental Analysis: C, 67.32; H, 8.22; O, 24.46
InChI: InChI=1S/C21H26O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h5,7,9,14-15,18,22,26H,3-4,6,8,10-11H2,1-2H3/t14-,15-,18+,19-,20-,21-/m0/s1
InChIKey: XOFYZVNMUHMLCC-ZPOLXVRWSA-N
Canonical SMILES : CC12CC(=O)C3C(C1CCC2(C(=O)CO)O)CCC4=CC(=O)C=CC34C
Isomeric SMILES: C[C@]12CC(=O)[C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)CO)O)CCC4=CC(=O)C=C[C@]34C
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Specification |
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98% |
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| References | ||||||
PCT Int. Appl. (2010), WO 2010011782 A1 20100128. PCT Int. Appl. (2013), WO 2013150416 A1 20131010. |
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