3-Buten-1-ol (HCID 69389)

名称と識別子

優先名称: 3-Buten-1-ol
IUPAC: but-3-en-1-ol
現地名: 3-ブテン-1-オール
英語名: 3-Buten-1-ol
分子式: C4H8O
分子量: 72.11

名称と別名

3-Buten-1-ol627-27-0but-3-en-1-olAllylcarbinol3-Butenyl alcohol1-Buten-4-olVinylethyl alcohol3-Butene-1-OLMFCD00002959CH2=CHCH2CH2OHBUTEN-(3)-O1-(L)3-Buten-1-O1

名称をさらに表示

3-ブテン-1-オール1-ブテン-4-オール3-ブテニルアルコール2-ビニルエタノールホモアリルアルコールブタ-3-エン-1-オールアリルカルビノール3-ブテン-1-オ-ル3‐ブテン‐1‐オール3-ブテン-1-オール, 99%4-HYDROXY-1-BUTENE3-buten-1-0l

3DB2KRM1I9NSC-60194Homoallyl AlcoholNSC 60194UNII-3DB2KRM1I93-butenolhydroxy-3-butene3-butene-ol

データベース識別子

CAS: 627-27-0
PubChem CID: 69389
DTXSID: DTXSID2060836
ChEBI: CHEBI:193941
UNII: 3DB2KRM1I9
EC Number: 210-991-3
Nikkaji: J134.573G、J2.040.003J

物性

構造計算による物性

XLogP: 0.6
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: 2
重原子数: 5
形式電荷: 0
複雑度: 24

実験および物理化学的性質

Boiling Point113.50 °C. @ 760.00 mm Hg

Physical DescriptionClear colorless liquid; [Sigma-Aldrich MSDS]

Kovats Retention Index · 3 件

609；620；640；640；641；663；620；640；640；641；640；641；638；617.8；624.1；629

596；597

1171；1170；1149；1185；1187；1209；1185；1187；1209；1178；1137；1190.1；1180.6

物理化学的性質

融点: -31.44 °C · -31.44°C (estimate)
沸点: 112 · 112-114 °C (lit.)
比重(密度): 0.838 g/mL · 0.838 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.421(lit.)
闪点: 90 °F · 90 °F
貯蔵温度: -20 °C · Sealed in dry,Store in freezer, under -20°C
溶解性: soluble in Chloroform, Methanol
酸解離定数(Pka): 15.04 · 15.04±0.10(Predicted)
外見: 液体
色: 無色透明～微黄色透明
比重: 0.843 · 0.843
爆発限界(explosive limit): 2 · 2-28%(V)
水溶解度: 溶ける
BRN: 1633504 · 1633504
安定性: 安定。酸、酸塩化物、酸無水物、酸化剤とは混和しません。可燃性。
InChI: 1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2
InChIKey: ZSPTYLOMNJNZNG-UHFFFAOYSA-N
SMILES: OCCC=C
LogP: 0.679 · 0.679 (est)
CAS データベース: 627 · 627-27-0(CAS DataBase Reference)
NISTの化学物質情報: 3 · 3-Buten-1-ol(627-27-0)
EPAの化学物質情報: 3 · 3-Buten-1-ol (627-27-0)

化学的性質

化学的特性liquid

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (99%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (54.9%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H319 (45.1%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (44.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H411 (53.9%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P273, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P391, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 193 reports by companies from 12 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 Information3-Buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS] See 3-Buten-2-ol.

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (99%)；Eye Dam. 1 (54.9%)；Eye Irrit. 2 (45.1%)；STOT SE 3 (44.6%)

法規制情報

Regulatory Information3-Buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29052990
risk_code: 10-36/37/38
化審法: (2)-4017, (2)-4081
消防法: 危-4-2-III
hazard_code: Xi
safety_code: 16-26-36
hazard_class: 3
packing_group: II
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3
ストレージクラス: 3 - Flammable liquids

化学と産業

薬理情報

Cellular LocationsCytoplasm；Extracellular

用途と製造

General Manufacturing Information3-Buten-1-ol: ACTIVE

応用分野 · 3 件

用途有機合成原料。

使用3-Buten-1-ol is an aliphatic primary alcohol used as a reagent in organic synthesis.

一般的な説明3-Buten-1-ol is a homoallyl alcohol that can be prepared by the dehydration of 1,4-butanediol using cerium catalyst. The intramolecular hydrogen bonding of 3-buten-1-ol has been studied using FT-IR and 1H NMR spectroscopic data. Its microwave spectrum has been recorded and analyzed. The alkylation reaction of 3-buten-1-ol using titanium-organoaluminum system has been studied. Its gas-phase enthalpy of formation has been reported to be -147.3 ± 1.8kJ mol-1.