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

이름 및 식별자

우선 이름: Methyl Crotonate
IUPAC: methyl (E)-but-2-enoate
현지명: 크로톤산메틸에스테르
영어명: trans-Methyl crotonate
분자식: C5H8O2
분자량: 100.12

이름 및 동의어

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

이름 더 보기

메틸크로토네이트크로톤산메틸에스테르메틸크로토네이트(METHYLCROTONATE)메틸트랜스-2-부테노에이트메틸 크로토네이트METHYICROTONATEMethyl-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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 7
형식 전하: 0
복잡도: 84

실험 및 물리화학적 성질

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

Kovats Retention Index · 6건

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

물리화학적 성질

녹는점: -42 °C · -42°C
끓는 점: 118 · 118-120 °C (lit.)
밀도: 0.944 g/mL · 0.944 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.423(lit.)
인화점: 40 °F · 40 °F
저장 조건: Flammables area
물리적 상태: 액체
색상: 무색의
냄새: 1 % · 디프로필렌 글리콜 중 1.00%. 선명한 녹색 과일향
냄새 유형: 녹색
수용성: 섞일 수 없음
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)
NIST: 2 · 2-Butenoic acid, methyl ester, (E)-(623-43-8)
EPA: Methyl trans-crotonate (623-43-8)

화학적 성질

CLEAR COLOURLESS LIQUID

안전 및 규제

GHS 분류

GHS Classification · 5건

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.

유해성 정보

Regulatory Information · 4건

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 · 1건

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%)

독성 정보

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

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

규제 정보

Regulatory Information · 4건

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

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: GQ5710000
ridadr: UN 3272 3/PG 2
HS 번호: 29161980
risk_code: 11-36/37/38
hazard_code: F,Xi
safety_code: 16-26-36-9-33
포장분류: II
위험 등급: 3
기존화학 물질: KE-04103
Hazard Classifications: Eye Irrit. 2Flam. Liq. 2
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

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

IFRA Fragrance Standards · 6건

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

응용 분야 · 2건

용도Methyl 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).

일반 설명Methyl crotonate undergoes vinylogous aldol reaction with enolizable aldehydes in the presence of aluminum tris(2,6-di-2-naphthylphenoxide).