Cas no 6624-73-3 (1,5-Pentanediol,1,5-dibenzoate)
6624-73-3 structure
Product Name:1,5-Pentanediol,1,5-dibenzoate
CAS No:6624-73-3
MF:C19H20O4
MW:312.359705924988
CID:506806
PubChem ID:243694
Update Time:2025-04-19
1,5-Pentanediol,1,5-dibenzoate Chemical and Physical Properties
Names and Identifiers
-
- 1,5-Pentanediol,1,5-dibenzoate
- 1,5-Pentandiyldibenzoat
- 1,5-bis-benzoyloxy-pentane
- SCHEMBL2069111
- NCGC00248084-01
- DTXSID5047538
- Pentane-1,5-diyl dibenzoate
- 6624-73-3
- UMNVFYKZOXQOLL-UHFFFAOYSA-N
- NSC53826
- NSC-53826
- Tox21_300524
- CHEMBL3185856
- DTXCID3027538
- 5-(Benzoyloxy)pentyl benzoate #
- CAS-6624-73-3
- NCGC00254279-01
- 1,5-Pentanediol dibenzoate
-
- Inchi： 1S/C19H20O4/c20-18(16-10-4-1-5-11-16)22-14-8-3-9-15-23-19(21)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2
- InChI Key： UMNVFYKZOXQOLL-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)CCCCCOC(C1C=CC=CC=1)=O
Computed Properties
- Exact Mass: 312.1362
- Monoisotopic Mass: 312.136
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 4
- Heavy Atom Count: 23
- Rotatable Bond Count: 10
- Complexity: 320
- 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: 52.6?2
Experimental Properties
- Density: 1.133
- Boiling Point: 444.3°C at 760 mmHg
- Flash Point: 220.8°C
- Refractive Index: 1.55
- PSA: 52.6
- LogP: 3.87070
1,5-Pentanediol,1,5-dibenzoate Related Literature
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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Juan J. Sánchez,Miguel López-Haro,Juan C. Hernández-Garrido,Ginesa Blanco,Miguel A. Cauqui,José M. Rodríguez-Izquierdo,José A. Pérez-Omil,José J. Calvino,María P. Yeste J. Mater. Chem. A, 2019,7, 8993-9003
-
Michael Kappl,Paul M. Young,Daniela Traini,Sanyog Jain RSC Adv., 2016,6, 25789-25798
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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