基本情報
- CAS
636-61-3- 標準SMILES
O=C(O)C[C@@H](O)C(=O)O- InChIKey
BJEPYKJPYRNKOW-UWTATZPHSA-N- 分子式
- C4H6O5
- 平均分子量
- 134.09 g/mol
- 単同位体質量
- 134.02152329
名称と識別子
- 優先名称
- D-Malic acid
- IUPAC
- (2R)-2-hydroxybutanedioic acid
- 現地名
- D-(+)-リンゴ酸
- 英語名
- D(+)-Malic acid
- 分子式
- C4H6O5
- 分子量
- 134.09
名称と別名
D-(+)-malic acidD-malic acid(R)-malic acidMalic acid, D-Malic acid D-(+)-form(+)-D-malic acidL(+)-Malic acidButanedioic acid, hydroxy-, (2R)-(R)-2-hydroxybutanedioic acid(r)-(+)-hydroxysuccinic acidMalic acid, L(+)-EINECS 211-262-2
名称をさらに表示
D-(+)-リンゴ酸(+)-りんご酸(R)-2-ヒドロキシブタン二酸(+)-D-りんご酸[R,(+)]-2-ヒドロキシブタン二酸(2R)-2-ヒドロキシこはく酸(R)-りんご酸(R)-2-ヒドロキシこはく酸[R,(+)]-2-ヒドロキシこはく酸D-りんご酸(2R)-2-ヒドロキシブタン二酸Dリンゴ酸(R)-(+)-リンゴ酸D(+)-りんご酸(R)-ヒドロキシブタン二酸D(+)‐りんご酸ドデカン酸4-(ジメチルアミノ)ベンジルラウリン酸4-(ジメチルアミノ)ベンジル[4-(ジメチルアミノ)フェニル]メチル ドデカノアート(2R)-2-Hydroxybutanedioic acid(R)-HYDROXYSUCCINIC ACIDD-(+)-MaLD(+)-MalicD-APPLE ACID(R)-malicacil(+)-malicaci
CHEBI:30796P750Y95K96MALIC ACID D-(+)-FORM [MI]BUTANEDIOIC ACID, 2-HYDROXY-, (2R)-2-HYDROXY-SUCCINIC ACIDDMalic acidMalic acid, DMalic acid D(+)form
データベース識別子
- CAS
636-61-3- PubChem CID
- 92824
- DTXSID
DTXSID90892496- ChEMBL
CHEMBL225986- ChEBI
CHEBI:30796- UNII
- P750Y95K96
- EC Number
- 211-262-2
- Nikkaji
- J14.674I
物性
構造計算による物性
- XLogP
- -1.3
- 極性表面積
- 94.8 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 5
- 回転可能結合数
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 129
実験および物理化学的性質
LogP-1.26
Solubility364 mg/mL at 20 °C
Melting Point101 °C
Physical Description
Solid; [Merck Index] White powder; [Alfa Aesar MSDS]
Solid
Collision Cross Section
120.68 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
116.3 Ų [M-H]-
物理化学的性質
- 融点
- 98 · 98-102 °C (lit.)
- 比旋光度
- 2.2 · 2.2 º (c=3, H2O)
- 沸点
- 167.16 °C · 167.16°C (rough estimate)
- 比重(密度)
- 1.6 · 1.60
- 屈折率
- 6.5 ° · 6.5 ° (C=10, Acetone)
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- メタノール、エタノール、アセトン、エーテルに可溶。
- 外見
- 結晶性粉末
- 酸解離定数(Pka)
- 3.61 · 3.61±0.23(Predicted)
- 色
- 白い
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 3.1% (3 of 98) of reports.
Danger
H315 (93.9%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (91.8%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (92.9%): 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+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 98 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 3 of 98 reports by companies.；There are 12 notifications provided by 95 of 98 reports by companies with hazard statement code(s).；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
Regulatory Information
Status: Active Update: 14-02-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/30537
D-(+)-Malic acid: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryAn irritant that may cause serious eye injury; [Alfa Aesar MSDS] See Malic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (93.9%)；Eye Dam. 1 (91.8%)；STOT SE 3 (92.9%)
法規制情報
Regulatory Information
化学と産業
薬理情報
Cellular LocationsCytoplasm；Extracellular
用途と製造
UsesUsed as an intermediate, chelating agent, buffering agent, and food additive; [Merck Index]
応用分野
使用The naturally occuring isomer is the L-form which has been found in apples and many other fruits and plants. Selective α-amino protecting reagent for amino acid derivatives. Versatile synthon for the preparation of chiral compounds including κ-opioid rece
上流・下流製品情報
上流原料
関連反応
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化合物ノート
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