Cas no 5423-18-7 (4-(4-methoxybenzoyl)-4-methylheptanedinitrile)
5423-18-7 structure
Product Name:4-(4-methoxybenzoyl)-4-methylheptanedinitrile
CAS No:5423-18-7
MF:C16H18N2O2
MW:270.326323986053
CID:940155
PubChem ID:222875
Update Time:2025-04-19
4-(4-methoxybenzoyl)-4-methylheptanedinitrile Chemical and Physical Properties
Names and Identifiers
-
- 4-(4-methoxybenzoyl)-4-methylheptanedinitrile
- AC1L5C59
- AC1Q4S64
- AG-J-75446
- AR-1F6334
- CTK5A0099
- NSC9917
- NSC-9917
- 5423-18-7
- DTXSID90278756
-
- Inchi： 1S/C16H18N2O2/c1-16(9-3-11-17,10-4-12-18)15(19)13-5-7-14(20-2)8-6-13/h5-8H,3-4,9-10H2,1-2H3
- InChI Key： HELRQCYUCJKKCX-UHFFFAOYSA-N
- SMILES： O=C(C1C=CC(=CC=1)OC)C(C)(CCC#N)CCC#N
Computed Properties
- Exact Mass: 270.13694
- Monoisotopic Mass: 270.137
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 20
- Rotatable Bond Count: 7
- Complexity: 398
- 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: 2
- Topological Polar Surface Area: 73.9?2
Experimental Properties
- Density: 1.093
- Boiling Point: 502.7°C at 760 mmHg
- Flash Point: 218°C
- Refractive Index: 1.519
- PSA: 73.88
- LogP: 3.49176
4-(4-methoxybenzoyl)-4-methylheptanedinitrile Related Literature
-
Matthew J. Gaunt,Jinquan Yu,Jonathan B. Spencer Chem. Commun., 2001, 1844-1845
-
Eunju Nam,Jiyeon Han,Sunhee Choi,Mi Hee Lim Chem. Commun., 2021,57, 7637-7640
-
Long Deng,Qian Zou,Biao Liu,Wenhui Ye,Chengfei Zhuo,Li Chen,Ze-Yuan Deng,Ya-Wei Fan,Jing Li Food Funct., 2018,9, 4234-4245
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