基本情報
- CAS
565-70-8- 標準SMILES
CCC(O)C(=O)O- InChIKey
AFENDNXGAFYKQO-UHFFFAOYSA-N- 分子式
- C4H8O3
- 平均分子量
- 104.1 g/mol
- 単同位体質量
- 104.04734411
名称と識別子
- 優先名称
- 2-Hydroxybutyric Acid
- IUPAC
- 2-hydroxybutanoic acid
- 現地名
- DL-2-ヒドロキシ酪酸
- 英語名
- DL-2-Hydroxybutyric Acid
- 分子式
- C4H8O3
- 分子量
- 104.1
名称と別名
名称をさらに表示
データベース識別子
- CAS
565-70-8、600-15-7- PubChem CID
- 11266
- DTXSID
DTXSID8041903- ChEMBL
CHEMBL567588- ChEBI
CHEBI:1148- UNII
- O0ADR0I4H5
- EC Number
- 209-985-3
- Nikkaji
- J130.629D、J2.433.029J
物性
構造計算による物性
- XLogP
- 0.1
- 極性表面積
- 57.5 Ų
- 水素結合供与体数
- 2
- 水素結合受容体数
- 3
- 回転可能結合数
- 2
- 重原子数
- 7
- 形式電荷
- 0
- 複雑度
- 69
実験および物理化学的性質
Collision Cross Section
124.67 Ų [M-H]- [CCS Type: DT; Method: stepped-field]
120.5 Ų [M-H]-
物理化学的性質
- 融点
- 44 °C · 44 °C
- 沸点
- 260 °C · 260 °C
- 比重(密度)
- 1.125 · 1.1250
- 屈折率
- 1.4298 · 1.4298 (589.3 nm 20℃)
- 貯蔵温度
- Refrigerator
- 溶解性
- クロロホルム(微量)、酢酸エチル(微量)、メタノール(微量)
- 外見
- 個体
- 酸解離定数(Pka)
- 1 · pK1:3.65 (30°C)
- 色
- 白からオフホワイトへ
- Merck
- 14 · 14,4816
- InChI
- InChI=1S/C4H8O3/c1-2-3(5)4(6)7/h3,5H,2H2,1H3,(H,6,7)
- InChIKey
- AFENDNXGAFYKQO-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C(O)CC
- EPAの化学物質情報
- 2 · Butanoic acid, 2-hydroxy- (600-15-7)
安全と法規制
GHS分類
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H319 (75%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H335 (75%): 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, P305+P354+P338, P317, 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 4 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
安全データ
- wgk
- WGK 3
- hs_code
- 2918199890
- risk_code
- 36/37/38-41-37/38
- 化審法
- (2)-1429
- hazard_code
- Xi
- safety_code
- 26-36/37/39-39
- Hazard Classifications
- Eye Dam. 1Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
応用分野
説明2-Hydroxybutyric acid (or alpha - hydroxy butyrate) is a hydroxy butyric acid with the hydroxyl group on the carbon adjacent to the carboxyl. It is a chiral compound having two enantiomers, D-2- hydroxybutyric acid and L-2-hydroxybutyric acid. 2-Hydroxy butyrate, the conjugate base of 2-hydroxy butyric acid, is produced in mammalian tissues (principally hepatic) that catabolize L-threonine or synthesize glutathione. Oxidative stress or detoxification demands can dramatically increase the rate of hepatic glutathione synthesis. Under such metabolic stress conditions, supplies of L-cysteine for glutathione synthesis become limiting, so homocysteine is diverted from the transmethylation pathway forming methionine into the transsulfuration pathway forming cystathionine. 2-Hydroxybutyrate is released as a byproduct when cystathionine is cleaved to cysteine that is incorporated into glutathione. Chronic shifts in the rate of glutathione synthesis may be reflected by urinary excretion of 2-hydroxybutyrate.
使用2-Hydroxybutanoic Acid is an analyte used in the diagnoses of colorectal cancer as well as Type II diabetes. It is also used in the purification of the major Vibrio autoinducer and the study of its role in virulence factor production for cholera.
サプライヤー6 社
補足説明
定義ChEBI: A hydroxybutyric acid having a single hydroxyl group located at position 2; urinary secretion of 2-hydroxybutyric acid is increased with alcohol ingestion or vigorous physical exercise and is associated with lactic acidosis and ketoacidosis in humans and d abetes in animals.
関連反応
化合物ノート
読み込み中…