Cas no 68109-90-0 (methyl 4-heptylbenzoate)
methyl 4-heptylbenzoate structure
Product Name:methyl 4-heptylbenzoate
CAS No:68109-90-0
MF:C15H22O2
MW:234.333984851837
CID:968815
PubChem ID:106600
Update Time:2025-04-19
methyl 4-heptylbenzoate Chemical and Physical Properties
Names and Identifiers
-
- methyl 4-heptylbenzoate
- Benzoic acid, 4-heptyl-, methyl ester
- Methyl p-heptylbenzoate
- NS00036410
- EINECS 268-501-9
- SCHEMBL10986414
- DTXSID5071094
- 68109-90-0
- VSXNZWYZIJDUSW-UHFFFAOYSA-N
-
- Inchi： 1S/C15H22O2/c1-3-4-5-6-7-8-13-9-11-14(12-10-13)15(16)17-2/h9-12H,3-8H2,1-2H3
- InChI Key： VSXNZWYZIJDUSW-UHFFFAOYSA-N
- SMILES： O(C)C(C1C=CC(=CC=1)CCCCCCC)=O
Computed Properties
- Exact Mass: 234.16206
- Monoisotopic Mass: 234.162
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 17
- Rotatable Bond Count: 8
- Complexity: 205
- 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: 5.8
- Topological Polar Surface Area: 26.3?2
Experimental Properties
- Density: 0.965
- Boiling Point: 324.9°C at 760 mmHg
- Flash Point: 145.3°C
- Refractive Index: 1.494
- PSA: 26.3
methyl 4-heptylbenzoate Related Literature
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Eric Besson,Stéphane Gastaldi,Emily Bloch,Selma Aslan,Hakim Karoui,Olivier Ouari,Micael Hardy Analyst, 2019,144, 4194-4203
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Hongxia Li,Aikifa Raza,Qiaoyu Ge,Jin-You Lu,TieJun Zhang Soft Matter, 2020,16, 6841-6849
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Jing Yu,Yu-Qi Lyu,Jiapeng Liu,Mohammed B. Effat,Junxiong Wu J. Mater. Chem. A, 2019,7, 17995-18002
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Tao Wang,Yangyang Liu,Yue Deng,Hongbo Fu,Jianmin Chen Environ. Sci.: Nano, 2018,5, 1821-1833
-
Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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