Cas no 731015-44-4 (3-FORMYL-4-HYDROXY-A,A-DIMETHYL-BENZENEACETIC ACID METHYL ESTER)
731015-44-4 structure
Product Name:3-FORMYL-4-HYDROXY-A,A-DIMETHYL-BENZENEACETIC ACID METHYL ESTER
CAS No:731015-44-4
MF:C12H14O4
MW:222.237164020538
CID:2132720
Update Time:2023-11-18
3-FORMYL-4-HYDROXY-A,A-DIMETHYL-BENZENEACETIC ACID METHYL ESTER Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid, 3-formyl-4-hydroxy-α,α-dimethyl-, methyl ester
- methyl 2-(3-formyl-4-hydroxyphenyl)-2-methylpropanoate
- ZKXFIGCCMCSNJU-UHFFFAOYSA-N
- methyl (4-hydroxy-3-formylphenyl)-2-methylpropanoate
- 3-Formyl-4-hydroxy-a,a-dimethyl-benzeneacetic acid methyl ester
- CID 86623448
- 3-FORMYL-4-HYDROXY-A,A-DIMETHYL-BENZENEACETIC ACID METHYL ESTER
-
- Inchi： 1S/C12H14O4/c1-12(2,11(15)16-3)9-4-5-10(14)8(6-9)7-13/h4-7,14H,1-3H3
- InChI Key： ZKXFIGCCMCSNJU-UHFFFAOYSA-N
- SMILES： O(C)C(C(C)(C)C1C=CC(=C(C=O)C=1)O)=O
Computed Properties
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 4
- Complexity: 272
- Topological Polar Surface Area: 63.6
Experimental Properties
- Density: 1.193±0.06 g/cm3(Predicted)
- Boiling Point: 309.3±27.0 °C(Predicted)
- pka: 7.70±0.20(Predicted)
3-FORMYL-4-HYDROXY-A,A-DIMETHYL-BENZENEACETIC ACID METHYL ESTER Related Literature
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Luis Miguel Azofra,Douglas R. MacFarlane,Chenghua Sun Chem. Commun., 2016,52, 3548-3551
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Xiang Liu,Qian Sun,A. B. Djuri?i?,Maohai Xie,Baohu Dai,Jinyao Tang,Charles Surya,Changzhong Liao,Kaimin Shih RSC Adv., 2015,5, 100783-100789
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Eunhak Lim,Jiyoung Heo,Seong Keun Kim Nanoscale, 2019,11, 11369-11378
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