Cis-3-Hexenyl Benzoate

CAS: 25152-85-6 | C13H16O2

2D Structure

Loading 3D structure...

CAS Registry Number

25152-85-6

SMILES

CC/C=CCCOC(=O)c1ccccc1

InChI Key

BCOXBEHFBZOJJZ-ARJAWSKDSA-N

InChI

InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	204.27 g/mol	CAS Common Chemistry
	204.26900000000003 g/mol	RDKit
	204.269 g/mol	RDKit
Canonical SMILES	O=C(OCCC=CCC)C=1C=CC=CC1	CAS Common Chemistry
InChI	InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3-	CAS Common Chemistry
InChI Key	InChIKey=BCOXBEHFBZOJJZ-ARJAWSKDSA-N	CAS Common Chemistry
Name	cis-3-Hexenyl benzoate	CAS Common Chemistry
Heavy Atom Count	15	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	5	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	26.3 Å²	RDKit
LogP	3.1997000000000018	RDKit
	3.1997	RDKit
Molar Refractivity	60.77250000000004 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3077	RDKit
	0.31	chempirical lib
Exact Mass	204.115029752 g/mol	RDKit

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

Other compounds with formula C13H16O2.