Cas no 89182-68-3 (2,5-Dimethylhexane-1,6-diyl diacetate)
89182-68-3 structure
Product Name:2,5-Dimethylhexane-1,6-diyl diacetate
CAS No:89182-68-3
MF:C12H22O4
MW:230.300684452057
CID:993649
PubChem ID:263194
Update Time:2025-04-20
2,5-Dimethylhexane-1,6-diyl diacetate Chemical and Physical Properties
Names and Identifiers
-
- 2,5-DIMETHYL-1,6-HEXANEDIOL DIACETATE
- SCHEMBL22689608
- NSC-97568
- AKOS024332506
- 89182-68-3
- NSC97568
- 2,5-dimethylhexane-1,6-diyl diacetate
- DTXSID30294652
- 2,5-Dimethylhexane-1,6-diyl diacetate
-
- Inchi： 1S/C12H22O4/c1-9(7-15-11(3)13)5-6-10(2)8-16-12(4)14/h9-10H,5-8H2,1-4H3
- InChI Key： YQQPADUOKRFGKM-UHFFFAOYSA-N
- SMILES： O(C(C)=O)CC(C)CCC(C)COC(C)=O
Computed Properties
- Exact Mass: 230.152
- Monoisotopic Mass: 230.152
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 9
- Complexity: 201
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 2.3
- Topological Polar Surface Area: 52.6?2
Experimental Properties
- Density: 0.982
- Boiling Point: 289.7°C at 760 mmHg
- Flash Point: 133°C
- Refractive Index: 1.434
2,5-Dimethylhexane-1,6-diyl diacetate Related Literature
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Aloke Das,K. K. Mahato,Chayan K. Nandi,Tapas Chakraborty,Shridhar R. Gadre,Nikhil A. Gokhale Phys. Chem. Chem. Phys., 2002,4, 2162-2168
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J. Matthew Kurley,Phillip W. Halstenberg,Abbey McAlister,Stephen Raiman,Richard T. Mayes RSC Adv., 2019,9, 25602-25608
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
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