4,4,5,5,5-ペンタフルオロ-3-オキソ吉草酸エチル

Ethyl 4,4,5,5,5-Pentafluoro-3-oxovalerate

HCID 522203CAS 663-35-4

部分構造検索類似構造を探す

基本情報

標準SMILES: CCOC(=O)CC(=O)C(F)(F)C(F)(F)F
InChIKey: MWGSZQXKIYWSFS-UHFFFAOYSA-N
分子式: C7H7F5O3
平均分子量: 234.12 g/mol
単同位体質量: 234.03153489

名称と識別子

優先名称: Ethyl 4,4,5,5,5-Pentafluoro-3-oxovalerate
IUPAC: ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoate
現地名: 4,4,5,5,5-ペンタフルオロ-3-オキソ吉草酸エチル
英語名: ETHYL PENTAFLUOROPROPIONYLACETATE
分子式: C7H7F5O3
分子量: 234.12

名称と別名

Ethyl 4,4,5,5,5-Pentafluoro-3-oxovalerateRefChem:595096628-364-1Ethyl pentafluoropropionylacetate663-35-4Ethyl 4,4,5,5,5-pentafluoro-3-oxopentanoateEthyl pentafluoropropionyl acetateMFCD00013569C7H7F5O3Pentanoic acid, 4,4,5,5,5-pentafluoro-3-oxo-, ethyl esterethyl 3-oxo-4,4,5,5,5-pentafluoropentanoateEthyl pentafluoropropanoyl acetate

名称をさらに表示

4,4,5,5,5-ペンタフルオロ-3-オキソ吉草酸エチル3-オキソ-4,4,5,5,5-ペンタフルオロ吉草酸エチル3-オキソ-4,4,5,5,5-ペンタフルオロペンタン酸エチルペンタフルオロプロピオニル酢酸エチルエチル 4,4,5,5,5-ペンタフルオロ-3-オキソペンタノアートAKOS B020260ART-CHEM-BB B0202605-fluoropylacetic acidethyl esterEthyl(pentafluoropropionyl)acetate95%Ethyl (pentafluoropropionyl)acetate 95%Pentafluoropropionylaceticacidethylester

DTXSID20880144ETHYLPENTAFLUOROPROPIONYLACETATE4,4,5,5,5-pentafluoro-3-oxovaleric acid ethylethyl 4,4,5,5,5-pentafluoro-3-oxo-pentanoateSCHEMBL1262144,4,5,5,5-Pentafluoro-3-oxovaleric Acid Ethyl EsterSBB032272AKOS000310041

データベース識別子

CAS: 663-35-4
PubChem CID: 522203
DTXSID: DTXSID20880144
EC Number: 628-364-1
Nikkaji: J208.922J

物性

構造計算による物性

XLogP: 2.1
極性表面積: 43.4 Å²
水素結合供与体数: 0
水素結合受容体数: 8
回転可能結合数: 5
重原子数: 15
形式電荷: 0
複雑度: 258

物理化学的性質

沸点: 143 · 143-145 °C (lit.)
比重(密度): 1.338 g/mL · 1.338 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.367(lit.)
闪点: 118 °F · 118 °F
酸解離定数(Pka): 7.66 · 7.66±0.46(Predicted)
外見: clear liquid
色: Colorless to Light yellow
BRN: 4746481 · 4746481
InChI: 1S/C7H7F5O3/c1-2-15-5(14)3-4(13)6(8,9)7(10,11)12/h2-3H2,1H3
InChIKey: MWGSZQXKIYWSFS-UHFFFAOYSA-N
SMILES: CCOC(=O)CC(=O)C(F)(F)C(F)(F)F
CAS データベース: 663 · 663-35-4(CAS DataBase Reference)
EPAの化学物質情報: Ethyl pentafluoropropionyl acetate (663-35-4)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (13.3%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (13.3%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (11.1%): 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, 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 45 reports by companies from 4 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.

危険有害性情報

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (13.3%)；Eye Irrit. 2 (13.3%)；STOT SE 3 (11.1%)

安全データ

wgk: 3
ridadr: UN 3272 3/PG 3
hs_code: 29183000
risk_code: 10
消防法: 危-4-2-III
hazard_code: F
hazard_note: Flammable
safety_code: 16
hazard_class: 3
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

一般的な説明Ethyl pentafluoropropionyl acetate is a fluorinated ester

上流・下流製品情報

上流原料

ペンタフルオロプロピオン酸メチルペンタフルオロプロピオン酸エチル酢酸エチル

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