Cas no 5558-47-4 (2-phenylheptanoic acid)
2-phenylheptanoic acid structure
Product Name:2-phenylheptanoic acid
CAS No:5558-47-4
MF:C13H18O2
MW:206.280824184418
CID:1594340
PubChem ID:21717
Update Time:2025-04-21
2-phenylheptanoic acid Chemical and Physical Properties
Names and Identifiers
-
- 2-phenylheptanoic acid
- SCHEMBL1911433
- AKOS014766932
- HEPTANOIC ACID, 2-PHENYL-
- Benzeneacetic acid, alpha-pentyl-
- 5558-47-4
- DTXSID90970920
-
- Inchi： 1S/C13H18O2/c1-2-3-5-10-12(13(14)15)11-8-6-4-7-9-11/h4,6-9,12H,2-3,5,10H2,1H3,(H,14,15)
- InChI Key： LHDANYVMYMTDHJ-UHFFFAOYSA-N
- SMILES： OC(C(C1C=CC=CC=1)CCCCC)=O
Computed Properties
- Exact Mass: 206.13074
- Monoisotopic Mass: 206.131
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 183
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 37.3A^2
- XLogP3: 3.9
Experimental Properties
- Density: 1.03
- Boiling Point: 320.4°C at 760 mmHg
- Flash Point: 217.4°C
- Refractive Index: 1.516
- PSA: 37.3
2-phenylheptanoic acid Related Literature
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Suji Lee,Min Su Han Chem. Commun., 2021,57, 9450-9453
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M. Sheykhan,S. Khani,S. Shaabanzadeh,M. Joafshan Green Chem., 2017,19, 5940-5948
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Mark D. Allendorf,Alauddin Ahmed,Tom Autrey,Jeffrey Camp,Eun Seon Cho,Maciej Haranczyk,Abhi Karkamkar,Di-Jia Liu,Katie R. Meihaus,Iffat H. Nayyar,Roman Nazarov,Donald J. Siegel,Vitalie Stavila,Jeffrey J. Urban,Srimukh Prasad Veccham,Brandon C. Wood Energy Environ. Sci., 2018,11, 2784-2812
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Jieun Kim,Han-Saem Park,Tae-Hee Kim,Sung Yeol Kim,Hyun-Kon Song Phys. Chem. Chem. Phys., 2014,16, 5295-5300
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