Cas no 3988-93-0 (2-Furancarboxylic acid,5-methyl-4-(phenylmethyl)-)
3988-93-0 structure
Product Name:2-Furancarboxylic acid,5-methyl-4-(phenylmethyl)-
CAS No:3988-93-0
MF:C13H12O3
MW:216.232583999634
CID:296892
PubChem ID:17750907
Update Time:2025-04-19
2-Furancarboxylic acid,5-methyl-4-(phenylmethyl)- Chemical and Physical Properties
Names and Identifiers
-
- 2-Furancarboxylic acid,5-methyl-4-(phenylmethyl)-
- LogP
- 4-benzyl-5-methylfuran-2-carboxylic acid
- 3988-93-0
- DTXSID40590758
- 4-Benzyl-5-methyl-2-furoic acid
-
- Inchi： 1S/C13H12O3/c1-9-11(8-12(16-9)13(14)15)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,14,15)
- InChI Key： YMJFMJFELVHDQJ-UHFFFAOYSA-N
- SMILES： O1C(C(=O)O)=CC(=C1C)CC1C=CC=CC=1
Computed Properties
- Exact Mass: 216.07866
- Monoisotopic Mass: 216.078644
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 3
- Complexity: 246
- 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
- Topological Polar Surface Area: 50.4
- XLogP3: 3.2
Experimental Properties
- Density: 1.198
- Boiling Point: 364.7°Cat760mmHg
- Flash Point: 174.4°C
- Refractive Index: 1.574
- PSA: 50.44
2-Furancarboxylic acid,5-methyl-4-(phenylmethyl)- Related Literature
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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Gerald J. Meyer,Leif Hammarstr?m Chem. Sci., 2020,11, 3460-3473
-
Brindha J.,Balamurali M. M.,Kaushik Chanda RSC Adv., 2019,9, 34720-34734
-
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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