Cas no 92156-98-4 (3-ethyl-2-methyl-4-propoxybenzoic acid)
92156-98-4 structure
Product Name:3-ethyl-2-methyl-4-propoxybenzoic acid
CAS No:92156-98-4
MF:C13H18O3
MW:222.280224323273
CID:1971812
PubChem ID:3021948
Update Time:2025-04-21
3-ethyl-2-methyl-4-propoxybenzoic acid Chemical and Physical Properties
Names and Identifiers
-
- 3-ethyl-2-methyl-4-propoxybenzoic acid
- Benzoic acid, 3-ethyl-2-methyl-4-propoxy-
- DTXSID40238906
- BRN 2579557
- o-Toluic acid, 3-ethyl-4-propoxy-
- 3-Ethyl-4-propoxy-o-toluic acid
- 92156-98-4
- DTXCID50161397
-
- Inchi： 1S/C13H18O3/c1-4-8-16-12-7-6-11(13(14)15)9(3)10(12)5-2/h6-7H,4-5,8H2,1-3H3,(H,14,15)
- InChI Key： ABBXDXILOYVREI-UHFFFAOYSA-N
- SMILES： O(CCC)C1=CC=C(C(=O)O)C(C)=C1CC
Computed Properties
- Exact Mass: 222.125594
- Monoisotopic Mass: 222.125594
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 227
- 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: 46.5
- XLogP3: 3.5
Experimental Properties
- Density: 1.068
- Boiling Point: 344°C at 760 mmHg
- Flash Point: 125.7°C
- Refractive Index: 1.522
3-ethyl-2-methyl-4-propoxybenzoic acid Related Literature
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Supaporn Sawadjoon,Joseph S. M. Samec Org. Biomol. Chem., 2011,9, 2548-2554
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Priyambada Nayak,Tanmaya Badapanda,Anil Kumar Singh,Simanchalo Panigrahi RSC Adv., 2017,7, 16319-16331
-
Hamid Heydari,Mohammad B. Gholivand New J. Chem., 2017,41, 237-244
-
Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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