Cas no 100482-27-7 (Benzoic acid,4-hydroxy-3,5-dipropyl-)
100482-27-7 structure
Product Name:Benzoic acid,4-hydroxy-3,5-dipropyl-
CAS No:100482-27-7
MF:C13H18O3
MW:222.280224323273
CID:145707
PubChem ID:57880
Update Time:2025-04-19
Benzoic acid,4-hydroxy-3,5-dipropyl- Chemical and Physical Properties
Names and Identifiers
-
- Benzoic acid,4-hydroxy-3,5-dipropyl-
- 4-Hydroxy-3,5-dipropylbenzoic acid
- 4-hydroxy-3,5-dipropyl-benzoic acid
- 3,5-Dipropyl-4-hydroxybenzoic acid
- Benzoic acid, 3,5-dipropyl-4-hydroxy-
- BRN 2577786
- DTXSID90143319
- Benzoic acid, 4-hydroxy-3,5-dipropyl-
- 100482-27-7
-
- Inchi： 1S/C13H18O3/c1-3-5-9-7-11(13(15)16)8-10(6-4-2)12(9)14/h7-8,14H,3-6H2,1-2H3,(H,15,16)
- InChI Key： RRADOGMUVWBEFW-UHFFFAOYSA-N
- SMILES： OC1C(=CC(C(=O)O)=CC=1CCC)CCC
Computed Properties
- Exact Mass: 222.12564
- Monoisotopic Mass: 222.125594
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 16
- Rotatable Bond Count: 5
- Complexity: 211
- 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: 57.5
- XLogP3: 3.8
Experimental Properties
- Density: 1.116
- Boiling Point: 374.7°Cat760mmHg
- Flash Point: 194.6°C
- Refractive Index: 1.55
- PSA: 57.53
- LogP: 2.99540
Benzoic acid,4-hydroxy-3,5-dipropyl- Related Literature
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Partha Laskar,Christine Dufès Nanoscale Adv., 2021,3, 6007-6026
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Andreas Nenning,Manuel Holzmann,Jürgen Fleig,Alexander K. Opitz Mater. Adv., 2021,2, 5422-5431
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Gang Pan,Yi-jie Bao,Jie Xu,Tao Liu,Cheng Liu,Yan-yan Qiu,Xiao-jing Shi,Hui Yu,Ting-ting Jia,Xia Yuan,Ze-ting Yuan,Yi-jun Cao RSC Adv., 2016,6, 42109-42119
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