基本情報
- CAS
921-20-0- 標準SMILES
CC(O)C(CO)C(C)O- InChIKey
WPTUDAOQIXOMIQ-UHFFFAOYSA-N- 分子式
- C6H14O3
- 平均分子量
- 134.17 g/mol
- 単同位体質量
- 134.0942943
名称と識別子
- 優先名称
- 3-(Hydroxymethyl)pentane-2,4-diol
- IUPAC
- 3-(hydroxymethyl)pentane-2,4-diol
- 現地名
- 3-(ヒドロキシメチル)-2,4-ペンタンジオール
- 英語名
- 3-hydroxymethylpentane-2,4-diol
- 分子式
- C6H14O3
- 分子量
- 134.17356
名称と別名
3-(hydroxymethyl)pentane-2,4-diol921-20-0DTXSID30413703-Hydroxymethylpentane-2,4-diolEINECS 213-065-72,4-PENTANEDIOL, 3-(HYDROXYMETHYL)-2Z5R72DE0X3-Hydroxymethyl-2,4-pentanediolJ25.793ADTXCID10213702,4-dihydroxy-3-(hydroxymethyl)pentane3-(HYDROXYMETHYL)-2,4-PENTANEDIOL
名称をさらに表示
3-(ヒドロキシメチル)ペンタン-2,4-ジオール2,4-ジヒドロキシ-3-ヒドロキシメチルペンタン2-(1-ヒドロキシエチル)-1,3-ブタンジオール3-(ヒドロキシメチル)-2,4-ペンタンジオール2-(1-Hydroxyethyl)-1,3-butanediol
RefChem:495309213-065-7UNII-2Z5R72DE0X2,4-dihydroxy-3-hydroxymethylpentaneSCHEMBL344706SCHEMBL6437769SCHEMBL9318411CHEMBL3187563
データベース識別子
- CAS
921-20-0- PubChem CID
- 61234
- DTXSID
DTXSID3041370- ChEMBL
CHEMBL3187563- UNII
- 2Z5R72DE0X
- EC Number
- 213-065-7
- Nikkaji
- J25.793A
物性
構造計算による物性
- XLogP
- -0.7
- 極性表面積
- 60.7 Ų
- 水素結合供与体数
- 3
- 水素結合受容体数
- 3
- 回転可能結合数
- 3
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 66
物理化学的性質
- 沸点
- 286.2 · 286.2±20.0 °C(Predicted)
- 比重(密度)
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- 酸解離定数(Pka)
- 14.48 · 14.48±0.20(Predicted)
- EPAの化学物質情報
- 2 · 2,4-Pentanediol, 3-(hydroxymethyl)- (921-20-0)
安全と法規制
GHS分類
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (100%): Causes serious eye damage [Danger 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+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 38 reports by companies from 1 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
Regulatory InformationChemical: 2,4-Pentanediol, 3-(hydroxymethyl)-
Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Dam. 1 (100%)；STOT SE 3 (100%)
法規制情報
Regulatory InformationChemical: 2,4-Pentanediol, 3-(hydroxymethyl)-
安全データ
- tsca
- TSCA listed
化学と産業
用途と製造
General Manufacturing Information2,4-Pentanediol, 3-(hydroxymethyl)-: INACTIVE
サプライヤー1 社
陕西缔都医药化工有限公司029-029-029-81148696 18161915376 · [email protected]
関連反応
3 件
化合物ノート
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