Cas no 23433-04-7 (1,3-Heptanediol)
1,3-Heptanediol structure
Product Name:1,3-Heptanediol
CAS No:23433-04-7
MF:C7H16O2
MW:132.200742721558
CID:261680
PubChem ID:211592
Update Time:2025-04-19
1,3-Heptanediol Chemical and Physical Properties
Names and Identifiers
-
- 1,3-Heptanediol
- heptane-1,3-diol
- 1,3-Dihydroxyheptane
- 23433-04-7
- SCHEMBL427481
- DTXSID30946088
-
- Inchi： 1S/C7H16O2/c1-2-3-4-7(9)5-6-8/h7-9H,2-6H2,1H3
- InChI Key： HTXVEEVTGGCUNC-UHFFFAOYSA-N
- SMILES： OC(CCO)CCCC
Computed Properties
- Exact Mass: 132.11508
- Monoisotopic Mass: 132.115
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 5
- Complexity: 54.9
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 1
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 40.5A^2
- XLogP3: 1.1
Experimental Properties
- Density: 0.947±0.06 g/cm3 (20 oC 760 Torr),
- Melting Point: 44.24°C (estimate)
- Boiling Point: 140-144 oC (25 Torr)
- Flash Point: 110.8±13.0 oC,
- Refractive Index: 1.4499 (estimate)
- Solubility: Slightly soluble (13 g/l) (25 o C),
- PSA: 40.46
1,3-Heptanediol Related Literature
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Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
-
Huabin Zhang,Shaowu Du CrystEngComm, 2014,16, 4059-4068
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H. V. Jain,D. Verthelyi,S. L. Beaucage RSC Adv., 2017,7, 42519-42528
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S. Amaresh,K. Karthikeyan,K. J. Kim,Y. S. Lee RSC Adv., 2014,4, 23107-23115
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Luke L. Lairson,Warren W. Wakarchuk Chem. Commun., 2007, 365-367
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