(R)-(-)-Γ-ヒドロキシメチル-Γ-ブチロラクトン

(5R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone

HCID 6950353

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 52813-63-5
標準SMILES: O=C1CC[C@H](CO)O1
InChIKey: NSISJFFVIMQBRN-SCSAIBSYSA-N
分子式: C5H8O3
平均分子量: 116.11 g/mol
単同位体質量: 116.04734412

名称と識別子

優先名称: (5R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone
IUPAC: (5R)-5-(hydroxymethyl)oxolan-2-one
現地名: (R)-(-)-Γ-ヒドロキシメチル-Γ-ブチロラクトン
英語名: (R)-5-Hydroxymethyldihydrofuran-2-one
分子式: C5H8O3
分子量: 116.12

名称と別名

52813-63-5(5R)-5-(hydroxymethyl)oxolan-2-oneDTXSID201254377(5R)-Dihydro-5-(hydroxymethyl)-2(3H)-furanoneRefChem:404422DTXCID301685141801-118-2(r)-5-(hydroxymethyl)dihydrofuran-2(3h)-one(R)-(-)-Dihydro-5-(hydroxymethyl)furanone(R)-5-Hydroxymethyldihydrofuran-2-oneMFCD00040528(R)-(-)-Dihydro-5-(hydroxymethyl)-2(3H)-furanone

名称をさらに表示

(R)-(-)-Γ-ヒドロキシメチル-Γ-ブチロラクトン(R)-4-HYDROXYMETHYL BUTYROLACTONE(r)-γ-hydroxymethyl-γ-butyrolactone(R)-5-HYDROXYMETHYL-2-OXOTETRAHYDROFURAN(R)-(-)-G-HYDROXYMETHYL- G-BUTYROLACTONEdihydro-5-(hydroxymethyl)-2(3H)-furanonezR{-Gamma-hydroxymethyl-gamma-butyro-lactone

(r)-5-hydroxymethyl-dihydro-furan-2-one(r)-5-(hydroxymethyl)-dihydrofuran-2(3h)-one2(3H)-Furanone, dihydro-5-(hydroxymethyl)-, (5R)-(r)-gamma-hydroxymethyl-gamma-butyro-lactone(5R)-5-(hydroxymethyl)tetrahydrofuran-2-oneSCHEMBL931042AKOS016842835AC-6629

データベース識別子

CAS: 52813-63-5
PubChem CID: 6950353
DTXSID: DTXSID201254377
EC Number: 801-118-2
Nikkaji: J881.984J

物性

構造計算による物性

XLogP: -0.4
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 1
重原子数: 8
形式電荷: 0
複雑度: 99.8

物理化学的性質

比旋光度: -56 · -56 º (c=3 in chloroform)
沸点: 101 · 101-102 °C0.048 mm Hg(lit.)
比重(密度): 1.238 g/mL · 1.238 g/mL at 20 °C(lit.)
屈折率: 20 · n20/D 1.471
闪点: 230 °F · >230 °F
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.12 · 14.12±0.10(Predicted)
BRN: 1680285 · 1680285
InChI: 1S/C5H8O3/c6-3-4-1-2-5(7)8-4/h4,6H,1-3H2/t4-/m1/s1
InChIKey: NSISJFFVIMQBRN-SCSAIBSYSA-N
SMILES: OC[C@H]1CCC(=O)O1

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.