4-シクロヘキセン-1,2-二カルボン酸, 1-メチルエステル, (1R,2R)-REL-

6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid

HCID 139522

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 31139-03-4
標準SMILES: COC(=O)C1CC=CCC1C(=O)O
InChIKey: MYYLMIDEMAPSGH-UHFFFAOYSA-N
分子式: C9H12O4
平均分子量: 184.19 g/mol
単同位体質量: 184.07355886

名称と識別子

優先名称: 6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid
IUPAC: 6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid
現地名: 4-シクロヘキセン-1,2-二カルボン酸, 1-メチルエステル, (1R,2R)-REL-
英語名: Nsc292899
分子式: C9H12O4
分子量: 184.19

名称と別名

6-Methoxycarbonyl-3-cyclohexene-1-carboxylic acid6-MccaRefChem:54370788335-93-756124-48-26-(methoxycarbonyl)cyclohex-3-enecarboxylic acid6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid6-methoxycarbonylcyclohex-3-ene-1-carboxylic acidMFCD00757425NSC292899323196-38-9(1R,6S)-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid

名称をさらに表示

4-シクロヘキセン-1,2-二カルボン酸, 1-メチルエステル, (1R,2R)-REL-Trans-6-methoxycarbonylcyclohex-3-ene-1-carboxylic acid(1R,6R)-6-(Methoxycarbonyl)cyclohex-3-enecarboxylic acidtrans-4-Cyclohexene-1,2-dicarboxylic acid, monomethyl ester(1R,6R)-6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid(1R,6R)-rel-6-(methoxycarbonyl)cyclohex-3-ene-1-carboxylic acidrel-(1R,6R)-6-(Methoxycarbonyl)cyclohex-3-ene-1-carboxylic acid4-cyclohexene-1,2-dicarboxylic acid, 1-methyl ester, (1r,2r)-rel-

SCHEMBL417370(1R,6R)-6-(Methoxycarbonyl)-3-cyclohexenecarboxylic AcidSTK021891AKOS005379277NSC-292899SB45275DA-21097SY346296

データベース識別子

CAS: 31139-03-4、88335-93-7
PubChem CID: 139522
EC Number: 677-215-7
Nikkaji: J2.128.395I

物性

構造計算による物性

XLogP: 0.8
極性表面積: 63.6 Å²
水素結合供与体数: 1
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 13
形式電荷: 0
複雑度: 244

物理化学的性質

沸点: 306.5 · 306.5±42.0 °C(Predicted)
比重(密度): 1.231 · 1.231±0.06 g/cm3(Predicted)
貯蔵温度: Store at room temperature
酸解離定数(Pka): 4.26 · 4.26±0.40(Predicted)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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 CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)

安全データ

注意喚起語: 警告
危険有害性情報: コード危険有害性情報危険有害性クラス区分注意喚起語シンボル P コード H302

化学と産業

サプライヤー10 社

Suzhou ARTK Medchem Co., Ltd.+86-18168183658 · [email protected]

Aladdin Scientific[email protected]

学研惠（武汉）科技有限公司15727060112 · [email protected]

金瓯生物医药（南京）有限公司13000000000 · [email protected]

上海华默西医药科技有限公司021-+86-021-38228826 · [email protected]

化合物ノート

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