Cas no 71662-41-4 (Benzeneacetic acid,4-hydroxy-3-(1-oxopropyl)-, methyl ester)
71662-41-4 structure
Product Name:Benzeneacetic acid,4-hydroxy-3-(1-oxopropyl)-, methyl ester
CAS No:71662-41-4
MF:C12H14O4
MW:222.237164020538
CID:571639
PubChem ID:3018226
Update Time:2025-04-19
Benzeneacetic acid,4-hydroxy-3-(1-oxopropyl)-, methyl ester Chemical and Physical Properties
Names and Identifiers
-
- Benzeneacetic acid,4-hydroxy-3-(1-oxopropyl)-, methyl ester
- methyl 2-(4-hydroxy-3-propanoylphenyl)acetate
- methyl 4-hydroxy-3-(1-oxopropyl)phenylacetate
- methyl (4-hydroxy-3-propanoylphenyl)acetate
- EINECS 275-808-1
- NS00063480
- DTXSID40992258
- 71662-41-4
-
- Inchi： 1S/C12H14O4/c1-3-10(13)9-6-8(4-5-11(9)14)7-12(15)16-2/h4-6,14H,3,7H2,1-2H3
- InChI Key： FWPZORRTDTZVAB-UHFFFAOYSA-N
- SMILES： OC1C=CC(CC(=O)OC)=CC=1C(CC)=O
Computed Properties
- Exact Mass: 222.08922
- Monoisotopic Mass: 222.08920892g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 262
- 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
- Surface Charge: 0
- Tautomer Count: 9
- XLogP3: 2.1
- Topological Polar Surface Area: 63.6?2
Experimental Properties
- Density: 1.177
- Boiling Point: 345.5°C at 760 mmHg
- Flash Point: 129.9°C
- Refractive Index: 1.535
- PSA: 63.6
Benzeneacetic acid,4-hydroxy-3-(1-oxopropyl)-, methyl ester Related Literature
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Vitaly Gurylev,Chung-Yi Su,Tsong-Pyng Perng Phys. Chem. Chem. Phys., 2016,18, 16033-16038
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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Shaun D. Wong,Edward I. Solomon Dalton Trans., 2014,43, 17567-17577
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5. Estimation of hydrogen sulfide from crude petroleum: a unique invention using a simple chemosensor?Shampa Kundu,Prithidipa Sahoo New J. Chem., 2019,43, 12369-12374
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