Cas no 72808-94-7 (1,3-Butadien-1-ol, 2-methyl-, acetate)
72808-94-7 structure
Product Name:1,3-Butadien-1-ol, 2-methyl-, acetate
CAS No:72808-94-7
MF:C7H12O3
MW:144.168382644653
CID:543404
PubChem ID:71404345
Update Time:2025-04-19
1,3-Butadien-1-ol, 2-methyl-, acetate Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Butadien-1-ol, 2-methyl-, acetate
- acetic acid,2-methylbuta-1,3-dien-1-ol
- 2-Methylbuta-1,3-dien-1-yl acetate
- LogP
- DTXSID80825197
- Acetic acid--2-methylbuta-1,3-dien-1-ol (1/1)
- 72808-94-7
-
- Inchi： 1S/C5H8O.C2H4O2/c1-3-5(2)4-6;1-2(3)4/h3-4,6H,1H2,2H3;1H3,(H,3,4)
- InChI Key： MOAWRDSPBHPKHH-UHFFFAOYSA-N
- SMILES： OC=C(C=C)C.OC(C)=O
Computed Properties
- Exact Mass: 126.0681
- Monoisotopic Mass: 144.078644241g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 10
- Rotatable Bond Count: 1
- Complexity: 103
- Covalently-Bonded Unit Count: 2
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 1
- Topological Polar Surface Area: 57.5?2
Experimental Properties
- PSA: 26.3
1,3-Butadien-1-ol, 2-methyl-, acetate Related Literature
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Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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Chao-Han Cheng,Wen-Zhen Wang,Shie-Ming Peng,I-Chia Chen Phys. Chem. Chem. Phys., 2017,19, 25471-25477
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Jason Y. C. Lim,Yong Yu,Guorui Jin,Kai Li,Yi Lu,Jianping Xie Nanoscale Adv., 2020,2, 3921-3932
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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Saeideh Mirfakhraei,Malak Hekmati,Fereshteh Hosseini Eshbala,Hojat Veisi New J. Chem., 2018,42, 1757-1761
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