Cas no 21508-07-6 (Heptane-2,3-diol)
Heptane-2,3-diol structure
Product Name:Heptane-2,3-diol
CAS No:21508-07-6
MF:C7H16O2
MW:132.200742721558
CID:1401520
PubChem ID:242927
Update Time:2025-04-20
Heptane-2,3-diol Chemical and Physical Properties
Names and Identifiers
-
- heptane-2,3-diol
- CTK1A6503
- AC1L6AGY
- 2,3-Heptanediol
- 2,3-Heptandiol
- AGN-PC-008TKW
- AR-1D2794
- AC1Q76N4
- 3-Hydroxy-2-heptanol
- NSC 51951
- NSC51951
- VUVZASHBYYMLRC-UHFFFAOYSA-N
- 21508-07-6
- propylene glycol butyl ester
- DS-011160
- DTXSID80287650
- NSC-51951
- SCHEMBL24855
- Heptane-2,3-diol
-
- Inchi： 1S/C7H16O2/c1-3-4-5-7(9)6(2)8/h6-9H,3-5H2,1-2H3
- InChI Key： VUVZASHBYYMLRC-UHFFFAOYSA-N
- SMILES： OC(C(C)O)CCCC
Computed Properties
- Exact Mass: 132.11508
- Monoisotopic Mass: 132.115029749g/mol
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 2
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 9
- Rotatable Bond Count: 4
- Complexity: 63.9
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 2
- Defined Bond Stereocenter Count: 0
- Undefined Bond Stereocenter Count: 0
- XLogP3: 1.1
- Topological Polar Surface Area: 40.5?2
Experimental Properties
- Density: 0.945±0.06 g/cm3 (20 oC 760 Torr),
- Melting Point: 44.24°C (estimate)
- Boiling Point: 91-94 oC (3 Torr)
- Flash Point: 108.9±7.2 oC,
- Refractive Index: 1.4445 (589.3 nm 20 oC)
- Solubility: Slightly soluble (15 g/l) (25 o C),
- PSA: 40.46
- LogP: 0.91830
Heptane-2,3-diol Related Literature
-
Jianyao Huang,Dong Gao,Zhihui Chen,Weifeng Zhang Polym. Chem., 2021,12, 2471-2480
-
Inês S. Albuquerque,Hélia F. Jeremias,Miguel Chaves-Ferreira,Dijana Matak-Vinkovic,Omar Boutureira,Carlos C. Rom?o Chem. Commun., 2015,51, 3993-3996
-
Alvin Tanudjaja,Shinsuke Inagi,Fusao Kitamura,Toshikazu Takata,Ikuyoshi Tomita Dalton Trans., 2021,50, 3037-3043
-
Teresita Carrillo-Hernández,Philippe Schaeffer,Pierre Albrecht Chem. Commun., 2001, 1976-1977
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