Ethyl 3,3-dimethylacrylate (HCID 12516)

概要

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

名称と識別子

優先名称: Ethyl 3,3-dimethylacrylate
IUPAC: ethyl 3-methylbut-2-enoate
現地名: 3-メチルクロトン酸エチル
英語名: Ethyl 3,3-dimethylacrylate
分子式: C7H12O2
分子量: 128.17

名称と別名

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

名称をさらに表示

3-メチルクロトン酸エチル3-メチルブタ-2-エン酸エチル3,3-ジメチルアクリル酸エチルセネシオ酸エチル3-メチル-cis-クロトン酸エチル3-メチル-2-ブテン酸エチルエチル3-メチルブト-2-エノアートEthyl3-methylbut-2-enoateETHYL-SENECIOATEethylisobutenoateRARECHEM AL BI 0210Ethyl 3,3-dimethylacethyldimethylacrylateEthylβ-methylcrotonateEthyl dimethylacrylate

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

データベース識別子

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

物性

構造計算による物性

XLogP: 1.9
極性表面積: 26.3 Å²
水素結合供与体数: 0
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 9
形式電荷: 0
複雑度: 121

実験および物理化学的性質

Chemical ClassesOther Classes -> Esters, Other

SpringerMaterials PropertiesChemical shift

Flavoring AgentsEU Flavoring substances

Physical DescriptionColorless liquid; [Sigma-Aldrich MSDS]

物理化学的性質

融点: -62.68 °C · -62.68°C (estimate)
沸点: 154 · 154-155 °C (lit.)
比重(密度): 0.922 g/mL · 0.922 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.436(lit.)
闪点: 93 °F · 93 °F
貯蔵温度: Store at room temperature
水溶解度: Insoluble in water
外見: clear liquid
色: Colorless to Almost colorless
安定性: 安定。可燃性。酸、塩基、酸化剤、還元剤と相容れない。
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)
CAS データベース: 638 · 638-10-8(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2-Butenoic acid, 3-methyl-, ethyl ester(638-10-8)
EPAの化学物質情報: 2 · 2-Butenoic acid, 3-methyl-, ethyl ester (638-10-8)

化学的性質

化学的特性liquid

安全と法規制

GHS分類

GHS Classification · 4 件

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.

危険有害性情報

Regulatory Information · 3 件

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 · 1 件

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%)

毒性情報

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.

安全データ

wgk: 2
tsca: TSCA listed
rtecs: GQ5750000
ridadr: UN 3272 3/PG 3
hs_code: 29161900
risk_code: 10-36/37/38
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 16-29-33-28-26
hazard_class: 3.2
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

用途と製造

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

応用分野

使用Ethyl 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

一般的な説明Ion-molecule reactions between the O=P(OCH3)2+phosphonium ions and ethyl 3,3-dimethylacrylate has been investigated by quadrupole ion trap mass spectrometery.