Cas no 30956-43-5 (Butanoic acid,3-hydroxy-, 1-methylhexyl ester)
30956-43-5 structure
Product Name:Butanoic acid,3-hydroxy-, 1-methylhexyl ester
CAS No:30956-43-5
MF:C11H22O3
MW:202.290584087372
CID:314014
PubChem ID:35695
Update Time:2025-04-19
Butanoic acid,3-hydroxy-, 1-methylhexyl ester Chemical and Physical Properties
Names and Identifiers
-
- Butanoic acid,3-hydroxy-, 1-methylhexyl ester
- heptan-2-yl 3-hydroxybutanoate
- 3-Hydroxybutyric acid, 2-heptyl ester
- 1-Methylhexyl beta-oxybutyrate
- BRN 1860140
- 30956-43-5
- BUTYRIC ACID, 3-HYDROXY-, 2-HEPTYL ESTER
- DTXSID70953099
-
- Inchi： 1S/C11H22O3/c1-4-5-6-7-10(3)14-11(13)8-9(2)12/h9-10,12H,4-8H2,1-3H3
- InChI Key： SLFCZFVUICPREE-UHFFFAOYSA-N
- SMILES： O(C(CC(C)O)=O)C(C)CCCCC
Computed Properties
- Exact Mass: 202.15696
- Monoisotopic Mass: 202.157
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 1
- Hydrogen Bond Acceptor Count: 3
- Heavy Atom Count: 14
- Rotatable Bond Count: 8
- Complexity: 157
- 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
- Topological Polar Surface Area: 46.5A^2
- XLogP3: 2.6
Experimental Properties
- Density: 0.954
- Boiling Point: 289.1°Cat760mmHg
- Flash Point: 111.8°C
- Refractive Index: 1.443
- PSA: 46.53
Butanoic acid,3-hydroxy-, 1-methylhexyl ester Related Literature
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J. Xu,T. J. Carrocci,A. A. Hoskins Chem. Commun., 2016,52, 549-552
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Olga Guselnikova,Gérard Audran,Jean-Patrick Joly,Andrii Trelin,Evgeny V. Tretyakov,Vaclav Svorcik,Oleksiy Lyutakov,Sylvain R. A. Marque Chem. Sci., 2021,12, 4154-4161
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Alexandre Vimont,Arnaud Travert,Philippe Bazin,Jean-Claude Lavalley,Marco Daturi,Christian Serre,Gérard Férey,Sandrine Bourrelly,Philip L. Llewellyn Chem. Commun., 2007, 3291-3293
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Hanie Hashtroudi,Ian D. R. Mackinnon J. Mater. Chem. C, 2020,8, 13108-13126
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Shintaro Takata,Yoshihiro Miura Phys. Chem. Chem. Phys., 2014,16, 24784-24789
30956-43-5 (Butanoic acid,3-hydroxy-, 1-methylhexyl ester) Related Products
- 32328-03-3(Diethyl 3-hydroxyglutarate)
- 16429-21-3(2-Oxepanone, 7-hexyl-)
- 2305-25-1(Ethyl 3-hydroxyhexanoate)
- 56816-01-4(Ethyl (S)-3-hydroxybutyrate)
- 8001-78-3(Castor oil, hydrogenated)
- 32539-85-8(Pentadecanolide)
- 108-63-4(Dicapryl Adipate)
- 5405-41-4(Ethyl 3-hydroxybutyrate)
- 26446-31-1(Glycerol 5-hydroxydecanoate)
- 2098070-20-1(2-(3-(Pyridin-3-yl)-1H-pyrazol-1-yl)acetimidamide)
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