Cas no 51028-86-5 ([3-methyl-5-(2-methylpropoxy)phenyl]acetic acid)
![[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid structure](https://ossimg.kuujia.com/scimg/51500/51028-86-5x500.png)
51028-86-5 structure
Product Name:[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid
CAS No:51028-86-5
MF:C13H18O3
MW:222.280224323273
CID:1571657
PubChem ID:39873
Update Time:2025-04-21
[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid Chemical and Physical Properties
Names and Identifiers
-
- [3-methyl-5-(2-methylpropoxy)phenyl]acetic acid
- benzeneacetic acid, 3-methyl-5-(2-methylpropoxy)-
- 2-[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid
- 5-Isobutoxy-3-methylbenzeneacetic acid
- ACETIC ACID, 5-ISOBUTOXY-m-TOLYL-
- CHEMBL138608
- 51028-86-5
- 5-Isobutoxy-m-tolylacetic acid
- DTXSID70199031
- BRN 2101665
-
- Inchi： 1S/C13H18O3/c1-9(2)8-16-12-5-10(3)4-11(6-12)7-13(14)15/h4-6,9H,7-8H2,1-3H3,(H,14,15)
- InChI Key： HMFYDQKPYBXSOE-UHFFFAOYSA-N
- SMILES： O(C1C=C(C)C=C(CC(=O)O)C=1)CC(C)C
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.126
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 225
- 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: 46.5A^2
- XLogP3: 3.1
Experimental Properties
- Density: 1.073
- Boiling Point: 356.6°C at 760 mmHg
- Flash Point: 131.6°C
- Refractive Index: 1.517
- PSA: 46.53
[3-methyl-5-(2-methylpropoxy)phenyl]acetic acid Related Literature
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Yingbo Li,Nada Mehio,Huizhou Liu,Sheng Dai Green Chem., 2015,17, 2981-2993
-
Xiao Liu,Jun Xu,Yinyun Lv,Wenyu Wu,Weisheng Liu,Yu Tang Dalton Trans., 2013,42, 9840-9846
-
Chongyang Zhu,Xiaojia Bian,Xin Jia,Ning Tang,Yongqiang Cheng Food Funct., 2020,11, 10635-10644
-
Muniyandi Sankaralingam,So Hyun Jeon,Yong-Min Lee,Mi Sook Seo,Wonwoo Nam Dalton Trans., 2016,45, 376-383
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