Allyl phenylacetate

Inquiry

Molecular Formula:

C11H12O2

Molecular Weight:

176.21

CAS Number:

1797-74-6

Catalog Number:

1797-74-6

Product Information

Molecular Formula:

C11H12O2

Molecular Weight:

176.21

Description

2-Propenyl phenylacetate is a member of benzenes.

Synonyms

FEMA 2039; ALLYL PHENYLACETATE; 2-Propenyl phenylacetate; 2-propenylphenylacetate; Acetic acid, phenyl-, allyl ester; Benzeneaceticacid,2-propenylester

IUPAC Name

prop-2-enyl 2-phenylacetate

Canonical SMILES

C=CCOC(=O)CC1=CC=CC=C1

InChI

InChI=1S/C11H12O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h2-7H,1,8-9H2

InChI Key

ZCDYAMJXVAUTIM-UHFFFAOYSA-N

Boiling Point

254.6ºC at 760 mmHg

Flash Point

113°C

Purity

BP 89-93deg/3mm

Density

1.037

Solubility

181.9 mg/L at 25 °C (est)

Appearance

Colourless, slightly viscous liquid with a honey-like odour

Refractive Index

1.50

LogP

2.661 (est)

Safety Information

Hazards

H302:
Harmful if swallowed.
H315:
Causes skin irritation.

Precautionary Statement

P264:
Wash thoroughly after handling.
P270:
Do not eat, drink or smoke when using this product.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312+P330:
IF SWALLOWED:
Call a POISON CENTER or doctor/physician if you feel unwell.
Rinse mouth.
P332+P313:
If skin irritation occurs:
Get medical advice/attention.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.

Computed Properties

XLogP3

2.4

Hydrogen Bond Donor Count

Hydrogen Bond Acceptor Count

Rotatable Bond Count

Exact Mass

176.083729621 g/mol

Monoisotopic Mass

176.083729621 g/mol

Topological Polar Surface Area

26.3Å²

Heavy Atom Count

Formal Charge

Complexity

169

Isotope Atom Count

Defined Atom Stereocenter Count

Undefined Atom Stereocenter Count

Defined Bond Stereocenter Count

Undefined Bond Stereocenter Count

Covalently-Bonded Unit Count

Compound Is Canonicalized

Yes

Patents

Publication Number	Title	Priority Date
WO-2021073393-A1	Phosphorescent host material and application thereof	2019-10-18
WO-2021068304-A1	Phosphorus-containing active ester compound and preparation method therefor	2019-10-10
WO-2021068658-A1	Active ester compound and preparation method therefor	2019-10-10
WO-2021052339-A1	Multi-component composition	2019-09-20
WO-2021028977-A1	Wavelength conversion material, method for manufacturing wavelength conevrsion material, laminate, backlight unit, and image display device	2019-08-09
WO-2021029240-A1	Wavelength conversion material, method for producing wavelength conversion material, multilayer body, backlight unit and image display device	2019-08-09
WO-2020125589-A1	Phosphine oxide group-contained transition metal complex, and polymer, mixture, composition, and organic electronic device thereof	2018-12-17
CN-108727216-A	A method of utilizing microwave atmospheric synthesis Î±-diazonium ester type compound	2018-07-13
CN-108789705-B	Use method of single-body entering type ceramic wood	2018-07-11
WO-2019204233-A1	Modulating immune response via targeting of olfactory receptor activity	2018-04-16

Literatures

PMID	Publication Date	Title	Journal
22276116	2012-01-01	Production and characterization of antifungal compounds produced by Lactobacillus plantarum IMAU10014	PloS one
4089	1976-04-06	Optimal conditions and specificity of interaction of a distinct class of nonhistone chromosomal proteins with DNA	Biochemistry

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Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

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The dilution calculator equation

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