Ethyl heptanoate - CAS 106-30-9

Catalog:	BB001847
Product Name:	Ethyl heptanoate
CAS:	106-30-9
Synonyms:	ethyl heptanoate

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Computed Properties

IUPAC Name:	ethyl heptanoate
Description:	Ethyl heptanoate (CAS# 106-30-9) is an odorant found in wine.
Molecular Weight:	158.24
Molecular Formula:	C9H18O2
Canonical SMILES:	CCCCCCC(=O)OCC
InChI:	InChI=1S/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3
InChI Key:	TVQGDYNRXLTQAP-UHFFFAOYSA-N
Boiling Point:	188-189 °C
Melting Point:	-66°C
Flash Point:	66°C
Purity:	99 %
Density:	0.868 g/cm³
Appearance:	Clear colorless liquid
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00009538
LogP:	2.51990
Refractive Index:	1.411-1.413

Publication Number	Title	Priority Date
EP-3842489-A1	Heterophasic propylene polymer material and use of the same	20191224
US-2021189110-A1	Heterophasic propylene polymer material and use of the same	20191224
WO-2021122684-A1	Dodecandien-1-ol and dodecen-1-ol or mixtures thereof as aroma chemicals	20191220
WO-2021127559-A1	Compositions comprising cannabinoid anions and anti-nucleating agents	20191219
EP-3838882-A1	2,4-diethylocta-2,6-dienal and its use as aroma chemical	20191218

PMID	Publication Date	Title	Journal
21629688	20110101	Elevated CO2 influences nematode-induced defense responses of tomato genotypes differing in the JA pathway	PloS one
21818287	20110101	Comparative analysis of the volatile fraction of fruit juice from different Citrus species	PloS one
21535514	20101001	Headspace volatiles along with other instrumental and sensory analyses as indices of maturation of horse mackerel miso	Journal of food science
19465765	20090601	A structural study of the interaction between the Dr haemagglutinin DraE and derivatives of chloramphenicol	Acta crystallographica. Section D, Biological crystallography
19418474	20090501	Synthesis of alkyl esters by cutinase in miniemulsion and organic solvent media	Biotechnology journal

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Related Functional Groups

Carbonyl Compounds

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Sulfophenyl nonanoate sodium salt
[89908-23-6]
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[5650-34-0]
Oxiran-2-yl(phenyl)methanone
[51493-02-8]
N-Methyl-N-propylcarbamoyl Chloride
[1427004-19-0]
DBCO-PEG4-NHS ester
[17746-05-3]
Undecanoyl chloride

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GHS Hazard Statement:	H226 (96.96%): Flammable liquid and vapor [Warning Flammable liquids]
Precautionary Statement:	P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501
Signal Word:	Warning

Complexity:	99.7
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	158.130679813
Formal Charge:	0
Heavy Atom Count:	11
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	158.130679813
Rotatable Bond Count:	7
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	2.9