基本情報
- CAS
600-36-2- 標準SMILES
CC(C)C(O)C(C)C- InChIKey
BAYAKMPRFGNNFW-UHFFFAOYSA-N- 分子式
- C7H16O
- 平均分子量
- 116.2 g/mol
- 単同位体質量
- 116.12011513
名称と識別子
- 優先名称
- 2,4-Dimethyl-3-pentanol
- IUPAC
- 2,4-dimethylpentan-3-ol
- 現地名
- 2,4-ジメチル-3-ペンタノール
- 英語名
- 2,4-Dimethyl-3-pentanol
- 分子式
- C7H16O
- 分子量
- 116.2
名称と別名
2,4-DIMETHYL-3-PENTANOL2,4-Dimethylpentan-3-olDiisopropylcarbinolDiisopropylmethanol3-Pentanol, 2,4-dimethyl-2,4-Dimethyl-3-hydroxypentaneNSC 8696EINECS 209-993-7UNII-N54K81P01FN54K81P01FNSC-8696DIISOPROPYLMETHYL ALCOHOL
名称をさらに表示
2,4-ジメチル-3-ペンタノールジイソプロピルカルビノール1-イソプロピル-2-メチル-1-プロパノール2,4-ジメチルペンタン-3-オール2,4-dimethyl-3-pentano2-4-Dimethyl-pentanol-32,4-dimethylpentyl-3-ol2,4-dimethyl-pentan-3-ol2,4-Dimethylpentane-3-ol
DTXSID90220752,4-DIMETHYL-3-PENTYL ALCOHOL2,4Dimethylpentan3olRefChem:825053Pentanol, 2,4dimethyl2,4Dimethyl3hydroxypentaneDTXCID302075UN1987
データベース識別子
- CAS
600-36-2- PubChem CID
- 11752
- DTXSID
DTXSID9022075- ChEMBL
CHEMBL2260956- UNII
- N54K81P01F
- EC Number
- 209-993-7
- Nikkaji
- J95.491H
物性
構造計算による物性
- XLogP
- 2.3
- 極性表面積
- 20.2 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 49.4
実験および物理化学的性質
SolventsSolvents -> Alcohols (<C12)
SpringerMaterials PropertiesBoiling point
LogP2.31
Physical DescriptionColorless liquid; [Alfa Aesar MSDS]
物理化学的性質
- 融点
- -70 °C · -70°C
- 沸点
- 139 · 139-140 °C (lit.)
- 比重(密度)
- 0.829 g/mL · 0.829 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.425(lit.)
- 闪点
- 99 °F · 99 °F
- 貯蔵温度
- Store at room temperature
- 酸解離定数(Pka)
- 15.04 · 15.04±0.20(Predicted)
- 外見
- clear liquid
- 色
- Colorless to Almost colorless
- 水溶解度
- 32.4 g/L · 32.4g/L（20℃）
- BRN
- 1731593 · 1731593
- Henry's Law Constant
- 4 · 4.0×10-1 mol/(m3Pa) at 25℃, Yaffe et al. (2003)
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information2,4-Dimethyl-3-pentanol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes optic nerve neuropathy in 26-week intermittent inhalation studies (mammal species not specified); Causes other degenerative changes in brain and other changes in liver and kidney in 26-week intermittent oral studies of rabbits; [RTECS] An irritant; [Alfa Aesar MSDS] See Methyl alcohol.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
毒性情報
Adverse EffectsNeurotoxin - Other CNS neurotoxin
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- SA6660000
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29051990
- risk_code
- 10-22-37/38-41
- 化審法
- (2)-217
化学と産業
用途と製造
General Manufacturing Information3-Pentanol, 2,4-dimethyl-: ACTIVE
応用分野
用途有機合成原料。
使用2,4-Dimethyl-3-pentanol was used as a proton source in the diastereoselective coupling with 2-substituted acrylate derivatives. It was used in the polymerization of 1,1′-(1,3-phenylene) diethanol (1,3-diol) and diisopropyl adipate.
上流・下流製品情報
上流原料
下流製品
関連反応
9 件
化合物ノート
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