Cas no 76788-37-9 (1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-)
76788-37-9 structure
Product Name:1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-
CAS No:76788-37-9
MF:C11H16O4
MW:212.242343902588
CID:537242
PubChem ID:14123040
Update Time:2025-04-19
1,3-Propanediol, 1-(3,4-dimethoxyphenyl)- Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-
- 1-(3,4-dimethoxyphenyl)propane-1,3-diol
- DTXSID80556277
- 2166121-97-5
- SY348667
- (S)-1-(3,4-Dimethoxyphenyl)-1,3-propanediol
- 76788-37-9
- SCHEMBL6491466
-
- Inchi： 1S/C11H16O4/c1-14-10-4-3-8(7-11(10)15-2)9(13)5-6-12/h3-4,7,9,12-13H,5-6H2,1-2H3
- InChI Key： ONMDAHJANCARQN-UHFFFAOYSA-N
- SMILES： OC(C1C=CC(=C(C=1)OC)OC)CCO
Computed Properties
- Exact Mass: 212.10488
- Monoisotopic Mass: 212.10485899g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 15
- Rotatable Bond Count: 5
- Complexity: 174
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 0.3
- Topological Polar Surface Area: 58.9?2
Experimental Properties
- PSA: 58.92
1,3-Propanediol, 1-(3,4-dimethoxyphenyl)- Related Literature
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Jialiang Yuan,Ran Dong,Yuan Li,Yang Liu,Zhuo Zheng,Yuxia Liu,Yan Sun,Benhe Zhong,Zhenguo Wu,Xiaodong Guo Chem. Commun., 2021,57, 13004-13007
-
Ravi Kumar Yadav,R. Govindaraj Phys. Chem. Chem. Phys., 2020,22, 26876-26886
-
Yu-Nong Li,Liang-Nian He,Xian-Dong Lang,Xiao-Fang Liu,Shuai Zhang RSC Adv., 2014,4, 49995-50002
-
Yang Xu,Min Wang,Donghui Wei,Rongqiang Tian,Zheng Duan,Fran?ois Mathey Dalton Trans., 2019,48, 5523-5526
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Karl Crowley,Eimer O'Malley,Aoife Morrin,Malcolm R. Smyth,Anthony J. Killard Analyst, 2008,133, 391-399
76788-37-9 (1,3-Propanediol, 1-(3,4-dimethoxyphenyl)-) Related Products
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