Phenethyl Acetate

CAS: 103-45-7 | C10H12O2

2D Structure

Loading 3D structure...

CAS Registry Number

103-45-7

SMILES

CC(=O)OCCc1ccccc1

InChI Key

MDHYEMXUFSJLGV-UHFFFAOYSA-N

InChI

InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	164.20 g/mol	CAS Common Chemistry
	164.204 g/mol	RDKit
Density	1.08 g/cm³	CAS Common Chemistry
	1.0765 g/cm3 @ 20 °C	CAS Common Chemistry
Wikipedia Url	https://en.wikipedia.org/wiki/Phenethyl_acetate	CAS Common Chemistry
Boiling Point	232.6 °C	CAS Common Chemistry
Canonical SMILES	O=C(OCCC=1C=CC=CC1)C	CAS Common Chemistry
InChI	InChI=1S/C10H12O2/c1-9(11)12-8-7-10-5-3-2-4-6-10/h2-6H,7-8H2,1H3	CAS Common Chemistry
InChI Key	InChIKey=MDHYEMXUFSJLGV-UHFFFAOYSA-N	CAS Common Chemistry
Melting Point	-31.1 °C	CAS Common Chemistry
Name	2-Phenylethyl acetate	CAS Common Chemistry
	Phenethyl acetate	CAS Common Chemistry
Heavy Atom Count	12	RDKit
Hydrogen Bond Acceptors	2	RDKit
Hydrogen Bond Donors	0	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	1	RDKit
Topological Polar Surface Area	26.3 Å²	RDKit
LogP	1.7922	RDKit
	1.95	chempirical lib
Molar Refractivity	46.77900000000003 cm³/mol	RDKit
Ring Count	1	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.3	RDKit
Exact Mass	164.083729624 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 C10H12O2.