CAS 18707-60-3 Methyl Crotonate (HCID 638132)

Namen und Bezeichner

Bevorzugter Name: Methyl Crotonate
IUPAC: methyl (E)-but-2-enoate
Lokaler Name: Methylcrotonat
Englischer Name: trans-Methyl crotonate
Summenformel: C5H8O2
Molmasse: 100.12

Namen und Synonyme

Methyl crotonate623-43-8methyl (E)-but-2-enoate(E)-Crotonic acid methyl esterMethyl E-crotonateMethyl 2-butenoateMethyl trans-crotonateMethyl trans-2-butenoateMethyl (E)-2-butenoatetrans-2-Butenoic acid methyl ester2-Butenoic acid, methyl ester, (2E)-Crotonic acid, methyl ester

Weitere Namen anzeigen

METHYICROTONATEMethyl-2-CrotonateMethylCrotonate>METHYL BUT-2-ENOATEMethylcrotonate,98%Methyl-α-crotonate

2-Butenoic acid, methyl ester, (E)-(E)-2-Butenoic acid methyl esterMethyl E-Propene-1-carboxylate18707-60-32-Butenoic acid, methyl esterCROTONIC ACID, METHYL ESTER, (E)-1-(Methoxycarbonyl)propeneCrotonic Acid Methyl Ester

Datenbank-Bezeichner

CAS: 18707-60-3、623-43-8
PubChem CID: 638132
DTXSID: DTXSID10878813
ChEMBL: CHEMBL3273387
UNII: 3T02JIH93S
EC Number: 210-793-7、242-517-6
Nikkaji: J183.087B、J43.555D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 0,9
Polarare Oberfläche (TPSA): 26,3 Å²
H-Brücken-Donoren: 0
H-Brücken-Akzeptoren: 2
Frei drehbare Bindungen: 2
Schwere Atome: 7
Formalladung: 0
Komplexität: 84

Experimentelle und physikochemische Eigenschaften

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index · 6 Einträge

753；744

755

1095；1103；1121；1121；1103；1119

726；745；753；750.9；765

756；760；761；754.4

1094；1088；1110；1115；1102；1100；1115；1100；1108；1094；1102

Physikochemische Eigenschaften

Schmelzpunkt: -42 °C · -42°C
Siedepunkt: 118 · 118-120 °C (lit.)
Dichte: 0.944 g/mL · 0.944 g/mL at 25 °C (lit.)
Brechungsindex: 20 · n20/D 1.423(lit.)
Flammpunkt: 40 °F · 40 °F
storage temp.: Flammables area
Aggregatzustand: Liquid
Farbe: Clear colorless
Geruch (Odor): 1 % · at 1.00 % in dipropylene glycol. sharp green fruity
Geruchsart: green
Wasserlöslichkeit: IMMISCIBLE
Merck: 14 · 14,2597
BRN: 1720292 · 1720292
InChI: InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InChIKey: MCVVUJPXSBQTRZ-ONEGZZNKSA-N
SMILES: C(OC)(=O)/C=C/C
LogP: 1.316 · 1.316 (est)
CAS Datenbank: 623 · 623-43-8(CAS DataBase Reference)
NIST chemische Informationen: 2 · 2-Butenoic acid, methyl ester, (E)-(623-43-8)
EPA chemische Informationen: Methyl trans-crotonate (623-43-8)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H225 (99.4%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H315 (34.1%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (49.4%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (50.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (33.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 170 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Gefahrenhinweise

Regulatory Information · 4 Einträge

Chemical: 2-Butenoic acid, methyl ester, (E)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 18-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25208

Methyl crotonate: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 Eintrag

A moderate skin and mild eye irritant in rabbits; [ToxPlanet: EC: SCCNFP] Human volunteers tested with 6% in petrolatum demonstrated no irritation following 48-hour closed-patch test and sensitization reactions in 2 of 25 subjects; [EC: SCCNFP] Safe when used as a flavoring agent in food; [EFSA] A skin, respiratory tract, and strong eye irritant; [Alfa Aesar MSDS] Search for (623-43-8[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results; [PubMed]

Hazard Classes and CategoriesFlam. Liq. 2 (99.4%)；Skin Irrit. 2 (34.1%)；Eye Dam. 1 (49.4%)；Eye Irrit. 2 (50.6%)；STOT SE 3 (33.5%)

Toxikologische Informationen

Adverse EffectsSkin Sensitizer - An agent that can induce an allergic reaction in the skin.

Toxicity DataLC (rat) > 19,000 ppm/6hr

Regulatorische Informationen

Regulatory Information · 4 Einträge

Chemical: 2-Butenoic acid, methyl ester, (E)-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 18-07-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/25208

Methyl crotonate: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
ridadr: UN 3272 3/PG 2
hs_code: 29161980
RTECS-Nr.: GQ5710000
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36-9-33
hazard_class: 3
packing_group: II
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2

Chemie und Industrie

Verwendung und Herstellung

UsesProhibited for use as a fragrance due to sensitizing potential; [EC: SCCNFP]

IFRA Fragrance Standards · 6 Einträge

Methyl crotonate

2-Butenoic acid, methyl ester, (E)-; Methyl trans-2-butenoate

IFRA_STD_162.pdf

40

IFRA 51st Amendment - Guidance for the use of IFRA Standards

Prohibition: This material should not be used as a fragrance ingredient

General Manufacturing Information2-Butenoic acid, methyl ester, (2E)-: ACTIVE

Anwendungen · 1 Eintrag

VerwendenMethyl crotonate was used to investigate chemo selectivity in the reaction between methyl crotonate and benzyl amine catalyzed by lipase B from Candida Antarctica using solvent engineering. It was used as starting reagent during the total synthesis of phytotoxins solanapyrones D(1) and E(2).