Ethyl 3,3-dimethylacrylate (HCID 12516)

개요

ethyl 3-methylcrotonate has been reported in Vaccinium angustifolium with data available.

이름 및 식별자

우선 이름: Ethyl 3,3-dimethylacrylate
IUPAC: ethyl 3-methylbut-2-enoate
영어명: Ethyl 3,3-dimethylacrylate
분자식: C7H12O2
분자량: 128.17

이름 및 동의어

638-10-8Ethyl 3,3-dimethylacrylateEthyl 3-methylbut-2-enoateEthyl 3-methylcrotonateEthyl 3-methyl-2-butenoateEthyl senecioateEthyl isobutenoate2-Butenoic acid, 3-methyl-, ethyl esterEthyl isopropylideneacetate3,3-Dimethylacrylic acid ethyl esterEthyl isopropylidene acetateCROTONIC ACID, 3-METHYL-, ETHYL ESTER

이름 더 보기

Ethyl3-methylbut-2-enoateETHYL-SENECIOATEethylisobutenoateRARECHEM AL BI 0210Ethyl 3,3-dimethylacethyldimethylacrylateEthylβ-methylcrotonateEthyl dimethylacrylate

Ethyl beta,beta-dimethylacrylate2Z69LO3855NSC-61853NSC-99208DTXSID0060931RefChem:138638DTXCID5044104211-319-1

데이터베이스 식별자

CAS: 638-10-8
PubChem CID: 12516
DTXSID: DTXSID0060931
UNII: 2Z69LO3855
EC Number: 211-319-1
Nikkaji: J108.762B

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 9
형식 전하: 0
복잡도: 121

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesChemical shift

Flavoring AgentsEU Flavoring substances

Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: -62.68 °C · -62.68°C (estimate)
끓는 점: 154 · 154-155 °C (lit.)
밀도: 0.922 g/mL · 0.922 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.436(lit.)
인화점: 93 °F · 93 °F
저장 조건: Store at room temperature
수용성: 물에 불용성
물리적 상태: 투명한 액체
색상: 무색 내지 거의 무색
안정성: 안정적인. 가연성. 산, 염기, 산화제, 환원제와 호환되지 않습니다.
InChI: InChI=1S/C7H12O2/c1-4-9-7(8)5-6(2)3/h5H,4H2,1-3H3
InChIKey: UTXVCHVLDOLVPC-UHFFFAOYSA-N
SMILES: C(OCC)(=O)/C=C(/C)\C
LogP: 2.225 · 2.225 (est)
NIST: 2 · 2-Butenoic acid, 3-methyl-, ethyl ester(638-10-8)
EPA: 2 · 2-Butenoic acid, 3-methyl-, ethyl ester (638-10-8)

화학적 성질

liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 1 notifications to the ECHA C&L Inventory.

유해성 정보

Regulatory Information · 3건

Chemical: 2-Butenoic acid, 3-methyl-, ethyl ester

Commission Regulation (EC) No 1565/2000 (Repealed by Com.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

2-Butenoic acid, 3-methyl-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1건

Causes other degenerative changes to brain, other liver changes, hypoglycemia, abnormal liver function tests, and maternal and paternal reproductive effects in repeated-dose inhalation studies of rats; [RTECS] Safe when used as a flavoring agent in food; [EFSA] See 3-Methylcrotonic acid.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

독성 정보

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

안전 데이터

wgk: 2
tsca: TSCA listed
rtecs: GQ5750000
ridadr: UN 3272 3/PG 3
HS 번호: 29161900
risk_code: 10-36/37/38
hazard_code: Xi
safety_code: 16-29-33-28-26
포장분류: III
위험 등급: 3.2
기존화학 물질: KE-23603
Hazard Classifications: Flam. Liq. 3
스토리지 클래스: 3 - Flammable liquids

화학 및 산업

용도 및 제조

General Manufacturing Information2-Butenoic acid, 3-methyl-, ethyl ester: ACTIVE

응용 분야

용도Ethyl 3,3-dimethylacrylate was used in the synthesis of:3-benzylmercupto-3-methylbutanoic acid ethylestercis-2-cyano-3,3-dimethylcyclopropanecarboxylic acid, precursor for the synthesis of cis-pyrethroids1-[13CD3]-9-cis-retinoic acid

일반 설명Ion-molecule reactions between the O=P(OCH3)2+phosphonium ions and ethyl 3,3-dimethylacrylate has been investigated by quadrupole ion trap mass spectrometery.