2,3-ジメチルこはく酸

2,3-Dimethylsuccinic acid

HCID 11848CAS 13545-04-5

部分構造検索類似構造を探す

基本情報

標準SMILES: CC(C(=O)O)C(C)C(=O)O
InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
分子式: C6H10O4
平均分子量: 146.14 g/mol
単同位体質量: 146.0579088

名称と識別子

優先名称: 2,3-Dimethylsuccinic acid
IUPAC: 2,3-dimethylbutanedioic acid
現地名: 2,3-ジメチルこはく酸
英語名: 2,3-Dimethylsuccinic acid
分子式: C6H10O4
分子量: 146.14

名称と別名

2,3-Dimethylsuccinic acid13545-04-5CHEBI:167506RefChem:908663236-915-92,3-dimethylbutanedioic acid2,3-Butanedicarboxylic acidSuccinic acid, 2,3-dimethyl-Butanedioic acid, 2,3-dimethyl-MFCD00002657608-39-9(-)-2,3-Dimethylbutanedioic acid

名称をさらに表示

2,3-ジメチルブタン二酸α,α'-ジメチルこはく酸2,3-ジメチルこはく酸α,α′-ジメチルこはく酸2,3-Dimethylsuccinic acid >=99%alpha,beta-Dimethylsuccinic acidALPHA,ALPHA'-DIMETHYLSUCCINIC ACID2,3-Dimethylsuccinic acid, mixture of DL and meso2,3-Dimethylsuccinic acid,99%,mixture of DL and meso

EINECS 236-915-9.alpha.,.beta.-Dimethylsuccinic acidSuccinic acid,3-dimethyl-, meso-meso-2,3-Dimethyl-butanedioic acidNSC 400523trans-2,3-Dimethylsuccinic acid(2r,3r)-2,3-dimethylsuccinic acid57694-62-9

データベース識別子

CAS: 13545-04-5、57694-62-9、608-39-9、608-40-2
PubChem CID: 11848
DTXSID: DTXSID40871958
ChEBI: CHEBI:167506
EC Number: 236-915-9
Nikkaji: J8.124H

物性

構造計算による物性

XLogP: 0.4
極性表面積: 74.6 Å²
水素結合供与体数: 2
水素結合受容体数: 4
回転可能結合数: 3
重原子数: 10
形式電荷: 0
複雑度: 134

物理化学的性質

融点: 118 · 118-122 °C
沸点: 311.39 °C · 311.39°C (rough estimate)
比重(密度): 1.4528 · 1.4528 (rough estimate)
屈折率: 1.4328 · 1.4328 (estimate)
貯蔵温度: 2 · Storage temp. 2-8°C
酸解離定数(Pka): 3.94 · 3.94±0.10(Predicted)
外見: powder
水溶解度: 30 g/L · 30g/L(14℃)
BRN: 1723932 · 1723932
InChI: 1S/C6H10O4/c1-3(5(7)8)4(2)6(9)10/h3-4H,1-2H3,(H,7,8)(H,9,10)
InChIKey: KLZYRCVPDWTZLH-UHFFFAOYSA-N
SMILES: CC(C(C)C(O)=O)C(O)=O

化学的性質

化学的特性white to almost white crystalline powder

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 (100%): 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 40 reports by companies from 3 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.