Octyl Benzoate - CAS 94-50-8

Catalog:	BB041401
Product Name:	Octyl Benzoate
CAS:	94-50-8
Synonyms:	benzoic acid octyl ester; octyl benzoate

Technical Data

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Computed Properties

IUPAC Name:	octyl benzoate
Description:	Octyl Benzoate (CAS# 94-50-8) is a useful research chemical compound.
Molecular Weight:	234.33
Molecular Formula:	C15H22O2
Canonical SMILES:	CCCCCCCCOC(=O)C1=CC=CC=C1
InChI:	InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3
InChI Key:	VECVSKFWRQYTAL-UHFFFAOYSA-N
Boiling Point:	320.7 °C at 760 mmHg
Density:	0.964 g/cm³
Storage:	Sealed in dry, Room Temperature
MDL:	MFCD00995104
LogP:	4.20390

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-2021110680-A1	Enol ether properfume	20191203
EP-3744784-A1	Thermoplastic elastomer composition and method of producing the same	20190531
US-2020377708-A1	Thermoplastic elastomer composition and method of producing the same	20190531

PMID	Publication Date	Title	Journal
22291900	20120101	Expression in antennae and reproductive organs suggests a dual role of an odorant-binding protein in two sibling Helicoverpa species	PloS one
11212107	20010212	Antifungal activity of octyl gallate: structural criteria and mode of action	Bioorganic & medicinal chemistry letters

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Complexity:	195
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	234.16197994
Formal Charge:	0
Heavy Atom Count:	17
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	234.16197994
Rotatable Bond Count:	9
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	5.7