Cas no 53398-81-5 (3-Hexen-1-ol,propanoate, (3E)- (9CI))
53398-81-5 structure
Product Name:3-Hexen-1-ol,propanoate, (3E)- (9CI)
CAS No:53398-81-5
MF:C9H16O2
MW:156.222143173218
CID:376604
PubChem ID:5352977
Update Time:2025-04-19
3-Hexen-1-ol,propanoate, (3E)- (9CI) Chemical and Physical Properties
Names and Identifiers
-
- 3-Hexen-1-ol,propanoate, (3E)- (9CI)
- (E)-hex-3-enyl propionate
- (3E)-hex-3-en-1-yl propanoate
- DTXSID201037426
- Propanoic acid, (E)-3-hexenyl ester
- LS-13684
- TRANS-3-HEXENYL PROPIONATE
- NZ4EH67031
- 53398-81-5
- LGTLDEUQCOJGFP-AATRIKPKSA-N
- Hex-trans-3-enyl propionate
- (3E)-3-hexenyl propionate
- TRANS-3-HEXENYL PROPANOATE
- NS00090030
- AKOS015903009
- EINECS 258-514-8
- UNII-NZ4EH67031
- SCHEMBL649881
- 3-Hexenyl propionate, (3E)-
- e-3-hexenyl propanoate
- CIS-3-HEXENYLPROPIONATE
- 3-HEXEN-1-OL, 1-PROPANOATE, (3E)-
- Q27285114
- SCHEMBL2774150
- (E)-3-Hexen-1-ol, propanoate
- [(E)-hex-3-enyl] propanoate
-
- Inchi： 1S/C9H16O2/c1-3-5-6-7-8-11-9(10)4-2/h5-6H,3-4,7-8H2,1-2H3/b6-5+
- InChI Key： LGTLDEUQCOJGFP-AATRIKPKSA-N
- SMILES： O(C(CC)=O)CC/C=C/CC
Computed Properties
- Exact Mass: 156.11508
- Monoisotopic Mass: 156.11503
- Isotope Atom Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Heavy Atom Count: 11
- Rotatable Bond Count: 6
- Complexity: 128
- Covalently-Bonded Unit Count: 1
- Defined Atom Stereocenter Count: 0
- Undefined Atom Stereocenter Count : 0
- Defined Bond Stereocenter Count: 1
- Undefined Bond Stereocenter Count: 0
- Topological Polar Surface Area: 26.3
- XLogP3: 2.4
Experimental Properties
- Density: 0.896
- Boiling Point: 196.2°Cat760mmHg
- Flash Point: 73.8°C
- Refractive Index: 1.436
- PSA: 26.3
3-Hexen-1-ol,propanoate, (3E)- (9CI) Related Literature
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Helga Garcia,Rui Ferreira,Marija Petkovic,Jamie L. Ferguson,Maria C. Leit?o,H. Q. Nimal Gunaratne,Luís Paulo N. Rebelo Green Chem., 2010,12, 367-369
-
Ivor Lon?ari? Phys. Chem. Chem. Phys., 2015,17, 9436-9445
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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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Domenico Lombardo,Gianmarco Munaò,Pietro Calandra,Luigi Pasqua,Maria Teresa Caccamo Phys. Chem. Chem. Phys., 2019,21, 11983-11991
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5. Fatty acid eutectic mixtures and derivatives from non-edible animal fat as phase change materials?Pau Gallart-Sirvent,Marc Martín,Gemma Villorbina,Mercè Balcells,Aran Solé,Luisa F. Cabeza,Ramon Canela-Garayoa RSC Adv., 2017,7, 24133-24139
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