Cas no 921937-87-3 (Benzoic acid, 4-formyl-, (1R)-1-methylheptyl ester)
921937-87-3 structure
Product Name:Benzoic acid, 4-formyl-, (1R)-1-methylheptyl ester
CAS No:921937-87-3
MF:C16H22O3
MW:262.344085216522
CID:742723
PubChem ID:71421860
Update Time:2025-04-19
Benzoic acid, 4-formyl-, (1R)-1-methylheptyl ester Chemical and Physical Properties
Names and Identifiers
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- Benzoic acid, 4-formyl-, (1R)-1-methylheptyl ester
- [(2R)-octan-2-yl] 4-formylbenzoate
- DTXSID20840905
- 921937-87-3
- (2R)-Octan-2-yl 4-formylbenzoate
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- Inchi： 1S/C16H22O3/c1-3-4-5-6-7-13(2)19-16(18)15-10-8-14(12-17)9-11-15/h8-13H,3-7H2,1-2H3/t13-/m1/s1
- InChI Key： TZKIXLMFKJGDCT-CYBMUJFWSA-N
- SMILES： O(C(C1C=CC(C=O)=CC=1)=O)[C@H](C)CCCCCC
Computed Properties
- Exact Mass: 262.15689456g/mol
- Monoisotopic Mass: 262.15689456g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 19
- Rotatable Bond Count: 9
- Complexity: 267
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 1
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 4.5
- Topological Polar Surface Area: 43.4?2
Benzoic acid, 4-formyl-, (1R)-1-methylheptyl ester Related Literature
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Erika A. Cobar,Paul R. Horn,Robert G. Bergman,Martin Head-Gordon Phys. Chem. Chem. Phys., 2012,14, 15328-15339
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Tengfei Yu,Yuehan Wu,Wei Li,Bin Li RSC Adv., 2014,4, 34134-34143
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
921937-87-3 (Benzoic acid, 4-formyl-, (1R)-1-methylheptyl ester) Related Products
- 2412-73-9(Cyclohexyl benzoate)
- 131-15-7(Disecoctyl Phthalate)
- 2049-96-9(Pentyl benzoate)
- 23510-95-4(4-Oxocyclohexyl benzoate)
- 84-61-7(Dicyclohexyl phthalate)
- 6789-88-4(Hexyl benzoate)
- 94-50-8(Octyl benzoate)
- 2915-72-2(Dodecyl benzoate)
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- 2680771-01-9(4-cyclopentyl-3-{(prop-2-en-1-yloxy)carbonylamino}butanoic acid)
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