Cas no 5444-77-9 (1-Pentanol, 4-methyl-,1-benzoate)
5444-77-9 structure
Product Name:1-Pentanol, 4-methyl-,1-benzoate
CAS No:5444-77-9
MF:C13H18O2
MW:206.280824184418
CID:379378
PubChem ID:227544
Update Time:2025-04-19
1-Pentanol, 4-methyl-,1-benzoate Chemical and Physical Properties
Names and Identifiers
-
- 1-Pentanol, 4-methyl-,1-benzoate
- 4-methylpentyl benzoate
- AC1L5FKG
- AC1Q66SS
- AG-J-41542
- AR-1G3782
- CTK5A1057
- NSC19157
- UUNAMHRNRUJYDO-UHFFFAOYSA-N
- 5444-77-9
- NSC-19157
- Q63395319
- SCHEMBL14937504
- DTXSID80280949
- Benzoic acid, isohexyl ester
- isohexyl benzoate
-
- Inchi： 1S/C13H18O2/c1-11(2)7-6-10-15-13(14)12-8-4-3-5-9-12/h3-5,8-9,11H,6-7,10H2,1-2H3
- InChI Key： UUNAMHRNRUJYDO-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)CCCC(C)C
Computed Properties
- Exact Mass: 206.13074
- Monoisotopic Mass: 206.13068
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 15
- Rotatable Bond Count: 6
- Complexity: 181
- 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
- XLogP3: 4.6
- Topological Polar Surface Area: 26.3
Experimental Properties
- Density: 0.981
- Boiling Point: 278.3°C at 760 mmHg
- Flash Point: 117.2°C
- Refractive Index: 1.493
- PSA: 26.3
1-Pentanol, 4-methyl-,1-benzoate Related Literature
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M. Zeiger,N. J?ckel,P. Strubel,L. Borchardt,R. Reinhold,W. Nickel,J. Eckert,V. Presser,S. Kaskel J. Mater. Chem. A, 2015,3, 17983-17990
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2. Exclusive enantioselective recognition of glucopyranosides by inherently chiral hemicryptophanes?Olivier Perraud,Alexandre Martinez,Jean-Pierre Dutasta Chem. Commun., 2011,47, 5861-5863
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
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Zhizhen Lai,Mo Zhang,Jinyu Zhou,Tianjing Chen,Dan Li,Xuejing Shen,Jia Liu,Jiang Zhou,Zhili Li Analyst, 2021,146, 4261-4267
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Vanessa dos Santos Pereira Montera,Camila Aparecida Borges Food Funct., 2021,12, 7699-7708
5444-77-9 (1-Pentanol, 4-methyl-,1-benzoate) Related Products
- 136-60-7(Butyl benzoate)
- 28553-12-0(Diisononyl phthalate)
- 1962-75-0(1,4-dibutyl benzene-1,4-dicarboxylate)
- 3126-90-7(Dibutyl isophthalate)
- 26761-40-0(Diisodecyl Phthalate (mixture of branched chain isomers))
- 6422-86-2(Dioctyl Terepthalate)
- 27554-26-3(Diisooctyl phthalate)
- 94-46-2(Isopentyl benzoate)
- 94-50-8(Octyl benzoate)
- 137-89-3(Bis(2-ethylhexyl) Benzene-1,3-dicarboxylate)
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