Cas no 106868-11-5 (2-benzyl-2-dodecylpropane-1,3-diol)
106868-11-5 structure
Product Name:2-benzyl-2-dodecylpropane-1,3-diol
CAS No:106868-11-5
MF:C22H38O2
MW:334.535927295685
CID:1184739
PubChem ID:13739669
Update Time:2025-04-20
2-benzyl-2-dodecylpropane-1,3-diol Chemical and Physical Properties
Names and Identifiers
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- 2-benzyl-2-dodecylpropane-1,3-diol
- DTXSID60548099
- 106868-11-5
-
- Inchi： 1S/C22H38O2/c1-2-3-4-5-6-7-8-9-10-14-17-22(19-23,20-24)18-21-15-12-11-13-16-21/h11-13,15-16,23-24H,2-10,14,17-20H2,1H3
- InChI Key： JJTVSEZZCMRQGL-UHFFFAOYSA-N
- SMILES： OCC(CO)(CC1C=CC=CC=1)CCCCCCCCCCCC
Computed Properties
- Exact Mass: 334.287180451g/mol
- Monoisotopic Mass: 334.287180451g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 24
- Rotatable Bond Count: 15
- Complexity: 267
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 7.2
- Topological Polar Surface Area: 40.5?2
2-benzyl-2-dodecylpropane-1,3-diol Related Literature
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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