Cas no 162843-89-2 (1,8-Octanediol, monobenzoate)
1,8-Octanediol, monobenzoate structure
Product Name:1,8-Octanediol, monobenzoate
CAS No:162843-89-2
MF:C15H22O3
MW:250.333384990692
CID:1344162
PubChem ID:11230455
Update Time:2025-04-20
1,8-Octanediol, monobenzoate Chemical and Physical Properties
Names and Identifiers
-
- 1,8-Octanediol, monobenzoate
- DB-126772
- 162843-89-2
- SCHEMBL11896258
- 1,8-Octanediol, 1-benzoate
-
- Inchi： 1S/C15H22O3/c16-12-8-3-1-2-4-9-13-18-15(17)14-10-6-5-7-11-14/h5-7,10-11,16H,1-4,8-9,12-13H2
- InChI Key： UMJKUPRCJPGQKY-UHFFFAOYSA-N
- SMILES： O(C(C1C=CC=CC=1)=O)CCCCCCCCO
Computed Properties
- Exact Mass: 268.16752
- Monoisotopic Mass: 250.15689456g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 18
- Rotatable Bond Count: 10
- Complexity: 210
- 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: 4.4
- Topological Polar Surface Area: 46.5?2
Experimental Properties
- PSA: 77.76
1,8-Octanediol, monobenzoate Related Literature
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Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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Adeline Huiling Loo,Alessandra Bonanni,Martin Pumera Analyst, 2013,138, 467-471
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L. Di Michele,D. Fiocco,F. Varrato,E. Eiser,G. Foffi Soft Matter, 2014,10, 3633-3648
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Yaqing Liu,Jiangtao Ren,Jing Li,Jiyang Liu,Erkang Wang Chem. Commun., 2012,48, 802-804
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Shivani Sharma,Chia-Ming Wu,Ranjit T. Koodali,N. Rajesh RSC Adv., 2016,6, 26668-26678
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