Methyl atropate

HCID 193334

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 1865-29-8
Standard SMILES: C=C(C(=O)OC)c1ccccc1
InChIKey: GQTXKEVAUZYHGE-UHFFFAOYSA-N
Molecular formula: C10H10O2
Average molar mass: 162.18 g/mol
Monoisotopic mass: 162.06807956

Overview

Methyl atropate has been reported in Annona muricata with data available.

Names & identifiers

Preferred name: Methyl atropate
IUPAC: methyl 2-phenylprop-2-enoate
English name: 2-Phenyl-acrylic acid methyl ester
Molecular formula: C10H10O2
Molecular weight: 162.19

Names & synonyms

1865-29-8Methyl atropateBenzeneacetic acid, alpha-methylene-, methyl esterDTXSID90171910RefChem:817629DTXCID4094401Methyl 2-phenylacrylatemethyl 2-phenylprop-2-enoate2-PHENYL-ACRYLIC ACID METHYL ESTERMFCD09032492Methyl atropate #Methyl2-phenylacrylate

Show more names

2-phenylpropyleneacidmethyl esterBenzenesulfonylchloride,8-(phenylmethoxy)-Benzeneacetic acid, α-methylene-, methyl esterMethyl 2-phenylacrylate,95% (stabilized with TBC)

methyl 2-phenyl-acrylateatropic acid, methyl estermethyl2-phenylprop-2-enoateSCHEMBL829508Methyl 2-phenyl-prop-2-enoate2-Phenylacrylic acid methyl ester2-phenyl acrylic acid methyl esterBAA86529

Database identifiers

CAS: 1865-29-8
PubChem CID: 193334
DTXSID: DTXSID90171910
EC Number: 866-246-3
Nikkaji: J486.869B

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 178

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 95 · 95-98 °C(Press: 6 Torr)
Density: 1.044 · 1.044±0.06 g/cm3(Predicted)
storage temp.: -20 °C · Inert atmosphere,Store in freezer, under -20°C
Appearance: Colorless to light yellow Liquid
InChI: InChI=1S/C10H10O2/c1-8(10(11)12-2)9-6-4-3-5-7-9/h3-7H,1H2,2H3
InChIKey: GQTXKEVAUZYHGE-UHFFFAOYSA-N
SMILES: C(=C)(C1C=CC=CC=1)C(OC)=O
Symbol(GHS): 7 · GHS07,GHS05
Signal word: Danger
Hazard statements: 335 · H335-H318-H315
Precautionary statements: 280 · P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Danger
Symbol(GHS): GHS07,GHS05
Hazard statements: H335-H318-H315
Precautionary statements: P280-P305+P351+P338-P310-P264-P280-P302+P352-P321-P332+P313-P362