基本情報
- CAS
1121-97-7- 標準SMILES
CC1(CO)COCOC1- InChIKey
XZDDZTGNCUMJHI-UHFFFAOYSA-N- 分子式
- C6H12O3
- 平均分子量
- 132.16 g/mol
- 単同位体質量
- 132.07864424
名称と識別子
- 優先名称
- 5-Methyl-1,3-dioxane-5-methanol
- IUPAC
- (5-methyl-1,3-dioxan-5-yl)methanol
- 現地名
- 5-メチル-1,3-ジオキサン-5-メタノール
- 英語名
- 5-Hydroxymethyl-5-methyl-1,3-dioxane
- 分子式
- C6H12O3
- 分子量
- 132.16
名称と別名
5-Hydroxymethyl-5-methyl-1,3-dioxane5-Methyl-1,3-dioxane-5-methanol1,3-Dioxane-5-methanol, 5-methyl-m-DIOXANE-5-METHANOL, 5-METHYL-NSC 139452BRN 01044766MS07786ZBNSC-139452UNII-6MS07786ZBDTXSID201499205-19-02-00358 (Beilstein Handbook Reference)5-methyl-5-hydroxymethyl-1,3-dioxane
名称をさらに表示
5-メチル-1,3-ジオキサン-5-メタノール5-ヒドロキシメチル-5-メチル-1,3-ジオキサン(5-メチル-1,3-ジオキサン-5-イル)メタノール5-methyl-m-dioxane-5-methano(5-METHYL-1,3-DIOXAN-5-YL)METHANOL5-Hydroxymethyl-5-methyl-1,3-dioxane,97%5-HYDROXYMETHYL-5-METHYL-1,3-DIOXANE 97%
5-METHYL-5-(1,3)DIOXANEMETHANOL(5-METHYL(1,3)DIOXAN-5-YL)METHANOLFORMALDEHYDE CYCLIC 2-(HYDROXYMETHYL)-2-METHYLTRIMETHYLENE ACETALRefChem:103085DTXCID20724111,3-Dioxane-5-methanol, 5-methyl-(9CI)654-807-31121-97-7
データベース識別子
- CAS
1121-97-7- PubChem CID
- 14278
- DTXSID
DTXSID20149920- UNII
- 6MS07786ZB
- EC Number
- 654-807-3
- Nikkaji
- J42.116B
物性
構造計算による物性
- XLogP
- -0.2
- 極性表面積
- 38.7 Ų
- 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
- 9
- 形式電荷
- 0
- 複雑度
- 86
物理化学的性質
- 沸点
- 184.08 °C · 184.08°C (rough estimate)
- 比重(密度)
- 1.12 · 1.12
- 屈折率
- 1.4565 · 1.4565-1.4585
- 酸解離定数(Pka)
- 14.58 · 14.58±0.10(Predicted)
化学的性質
化学的特性clear colorless viscous liquid
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 39 reports by companies from 2 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: 1,3-Dioxane-5-methanol, 5-methyl-
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: 1,3-Dioxane-5-methanol, 5-methyl-
安全データ
- 毒性
- mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#04177,
- safety_code
- 24/25
化学と産業
サプライヤー5 社
上海桤源科技有限公司13818304948
重庆卡兰医药有限公司[email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
関連反応
3 件
化合物ノート
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