Cas no 16981-92-3 (Heptanedioic acid,4-(1-methylethylidene)-, 1,7-dimethyl ester)
16981-92-3 structure
Product Name:Heptanedioic acid,4-(1-methylethylidene)-, 1,7-dimethyl ester
CAS No:16981-92-3
MF:C12H20O4
MW:228.284804344177
CID:210444
PubChem ID:277114
Update Time:2025-04-19
Heptanedioic acid,4-(1-methylethylidene)-, 1,7-dimethyl ester Chemical and Physical Properties
Names and Identifiers
-
- Heptanedioic acid,4-(1-methylethylidene)-, 1,7-dimethyl ester
- dimethyl 4-propan-2-ylideneheptanedioate
- NSC-125600
- 16981-92-3
- NSC125600
- DTXSID00298723
-
- Inchi： 1S/C12H20O4/c1-9(2)10(5-7-11(13)15-3)6-8-12(14)16-4/h5-8H2,1-4H3
- InChI Key： ZNTIVTXIKHJMLD-UHFFFAOYSA-N
- SMILES： O(C)C(CC/C(=C(\C)/C)/CCC(=O)OC)=O
Computed Properties
- Exact Mass: 228.1362
- Monoisotopic Mass: 228.136159
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 16
- Rotatable Bond Count: 8
- Complexity: 253
- 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: 52.6
- XLogP3: 2.4
Experimental Properties
- Density: 1.006
- Boiling Point: 260.2°Cat760mmHg
- Flash Point: 115.3°C
- Refractive Index: 1.449
- PSA: 52.6
- LogP: 2.22920
Heptanedioic acid,4-(1-methylethylidene)-, 1,7-dimethyl ester Related Literature
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Abdelaziz Houmam,Emad M. Hamed Chem. Commun., 2012,48, 11328-11330
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David White,Sean R. Stowell Biomater. Sci., 2017,5, 463-474
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Huading Zhang,Lee R. Moore,Maciej Zborowski,P. Stephen Williams,Shlomo Margel,Jeffrey J. Chalmers Analyst, 2005,130, 514-527
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Eléonore Resongles,Corinne Casiot,Fran?oise Elbaz-Poulichet,Rémi Freydier,Odile Bruneel,Christine Piot,Sophie Delpoux,Aurélie Volant,Angélique Desoeuvre Environ. Sci.: Processes Impacts, 2013,15, 1536-1544
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Zhixia Liu,Tingjian Chen,Floyd E. Romesberg Chem. Sci., 2017,8, 8179-8182
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