Cas no 13401-42-8 (1,4-Butanediol, 1,4-diphenyl-, (1R,4S)-rel-)
13401-42-8 structure
Product Name:1,4-Butanediol, 1,4-diphenyl-, (1R,4S)-rel-
CAS No:13401-42-8
MF:C16H18O2
MW:242.312924861908
CID:1242843
PubChem ID:10955742
Update Time:2025-04-20
1,4-Butanediol, 1,4-diphenyl-, (1R,4S)-rel- Chemical and Physical Properties
Names and Identifiers
-
- 1,4-Butanediol, 1,4-diphenyl-, (1R,4S)-rel-
- Rel-(1R,4S)-1,4-diphenylbutane-1,4-diol
- 13401-42-8
- SCHEMBL5185803
-
- Inchi： 1S/C16H18O2/c17-15(13-7-3-1-4-8-13)11-12-16(18)14-9-5-2-6-10-14/h1-10,15-18H,11-12H2/t15-,16+
- InChI Key： FPJCDQHWOJGOKB-IYBDPMFKSA-N
- SMILES： O[C@H](C1C=CC=CC=1)CC[C@H](C1C=CC=CC=1)O
Computed Properties
- Exact Mass: 305.07401
- Monoisotopic Mass: 242.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 18
- Rotatable Bond Count: 5
- Complexity: 193
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 2
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 40.5A^2
- XLogP3: 2.6
Experimental Properties
- PSA: 12.03
1,4-Butanediol, 1,4-diphenyl-, (1R,4S)-rel- Related Literature
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Bin Han,Yasuo Shimizu,Gabriele Seguini,Celia Castro,Gérard Ben Assayag,Koji Inoue,Yasuyoshi Nagai,Sylvie Schamm-Chardon,Michele Perego RSC Adv., 2016,6, 3617-3622
-
Eunkyung Choi,Minjoo Ryu,Haeri Lee,Ok-Sang Jung Dalton Trans., 2017,46, 4595-4601
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Manickam Bakthadoss,Tadiparthi Thirupathi Reddy,Vishal Agarwal,Duddu S. Sharada Chem. Commun., 2022,58, 1406-1409
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Goonay Yousefalizadeh,Shideh Ahmadi,Nicholas J. Mosey,Kevin G. Stamplecoskie Nanoscale, 2021,13, 242-252
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Yi Cao,Yujiao Xiahou,Lixiang Xing,Xiang Zhang,Hong Li,ChenShou Wu,Haibing Xia Nanoscale, 2020,12, 20456-20466
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