2,4,4-トリメチル-1-ペンタノール

2,4,4-Trimethylpentan-1-ol

HCID 85984

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 16325-63-6
標準SMILES: CC(CO)CC(C)(C)C
InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N
分子式: C8H18O
平均分子量: 130.23 g/mol
単同位体質量: 130.13576519

名称と識別子

優先名称: 2,4,4-Trimethylpentan-1-ol
IUPAC: 2,4,4-trimethylpentan-1-ol
現地名: 2,4,4-トリメチル-1-ペンタノール
英語名: 2,4,4-Trimethyl-1-pentanol
分子式: C8H18O
分子量: 130.23

名称と別名

2,4,4-Trimethylpentan-1-ol2,4,4-Trimethyl-1-pentanol16325-63-61-Pentanol, 2,4,4-trimethyl-EINECS 240-403-0ZNRVRWHPZZOTIE-UHFFFAOYSA-DTXSID301311590NSC 24283RefChem:442710DTXCID101020983240-403-0InChI=1/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3

名称をさらに表示

2,4,4-トリメチル-1-ペンタノール2,4,4‐トリメチル‐1‐ペンタノール2,4,4-トリメチルペンタン-1-オール2,4,4-Trimethyl-1-pentanol,98%2,4,4-TRIMETHYL-1-PENTANOL 98%(2R)-2,4,4-TRIMETHYLPENTAN-1-OL

MFCD00004741NSC 24283;NSC242831-Pentanol,4,4-trimethyl-SCHEMBL195060SCHEMBL195061SCHEMBL5032447SCHEMBL9638987

データベース識別子

CAS: 16325-63-6
PubChem CID: 85984
DTXSID: DTXSID301311590
EC Number: 240-403-0
Nikkaji: J236.211B

物性

構造計算による物性

XLogP: 2.4
極性表面積: 20.2 Å²
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: 3
重原子数: 9
形式電荷: 0
複雑度: 71

物理化学的性質

融点: -61.15 °C · -61.15°C (estimate)
沸点: 168 · 168-169 °C740 mm Hg(lit.)
比重(密度): 0.818 g/mL · 0.818 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.427(lit.)
闪点: 140 °F · 140 °F
酸解離定数(Pka): 15.03 · 15.03±0.10(Predicted)
外見: liquid
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Gharagheizi et al. (2012)
InChI: 1S/C8H18O/c1-7(6-9)5-8(2,3)4/h7,9H,5-6H2,1-4H3
InChIKey: ZNRVRWHPZZOTIE-UHFFFAOYSA-N
SMILES: CC(CO)CC(C)(C)C
LogP: 2.45 · 2.450 (est)

化学的性質

化学的特性clear colorless liquid

安全と法規制

GHS分類

GHS Classification · 6 件

This chemical does not meet GHS hazard criteria for 7% (3 of 43) of reports.

Warning

H226 (93%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 3 of 43 reports by companies.；There is 1 notification provided by 40 of 43 reports by companies with hazard statement code(s).；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 Information1-Pentanol, 2,4,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 3 (93%)

法規制情報

Regulatory Information1-Pentanol, 2,4,4-trimethyl-: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
ridadr: UN 1987 3/PG 3
hs_code: 29051900
消防法: 危-4-2-III
safety_code: 24/25
hazard_class: 3.2
packing_group: III
Hazard Classifications: Flam. Liq. 3
ストレージクラス: 3 - Flammable liquids

化学と産業

応用分野

一般的な説明2,4,4-Trimethyl-1-pentanol is the principal metabolite of 2,2,4-trimethylpentane. Phase equilibria of 2,4,4-trimethyl-1-pentanol in supercritical carbon dioxide has been investigated.

上流・下流製品情報

下流製品

2,2,4-トリメチル-1-ペンタノール

サプライヤー19 社

湖北万得化工有限公司15377098680 15377098680 · [email protected]

杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]

安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]

化合物ノート

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