5-ヘキセン-1-オール

5-Hexen-1-ol

HCID 69963CAS 821-41-0
部分構造検索類似構造を探す

基本情報

標準SMILES
C=CCCCCO
InChIKey
UIZVMOZAXAMASY-UHFFFAOYSA-N
分子式
C6H12O
平均分子量
100.16 g/mol
単同位体質量
100.088815

概要

5-hexen-1-ol has been reported in Thymus vulgaris with data available.

名称と識別子

優先名称
5-Hexen-1-ol
IUPAC
hex-5-en-1-ol
現地名
5-ヘキセン-1-オール
英語名
5-Hexen-1-ol
分子式
C6H12O
分子量
100.16

名称と別名

5-Hexen-1-olHex-5-en-1-ol1-Hexen-6-ol5-HexenolUNII-57PD1RF6G757PD1RF6G7EINECS 212-477-46-hydroxy-1-hexeneAI3-347975-HEXENOL [FHFI]1-HEXENE-6-OLDTXSID2074950
名称をさらに表示
5-ヘキセン-1-オール1-ヘキセン-6-オール5-ヘキセン-1-オ-ルヘキサ-5-エン-1-オール5‐ヘキセン‐1‐オールヘキス-5-エン-1-オール5-hexeen-1-ol5-Hexen-1-ol>5-Hexen-1-ol,99%5-HEXEN-1-OL 99%6-Hydroxyhex-1-ene5-Hexen-1-ol, 97+%
FEMA NO. 43515HexenolHex5en1olRefChem:102709DTXCID0048266InChI=1/C6H12O/c1-2-3-4-5-6-7/h2,7H,1,3-6HUIZVMOZAXAMASY-UHFFFAOYSA-N821-41-0

データベース識別子

CAS
821-41-0
PubChem CID
69963
DTXSID
DTXSID2074950
UNII
57PD1RF6G7
EC Number
212-477-4
Nikkaji
J100.726B

物性

構造計算による物性

XLogP
1.4
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
4
重原子数
7

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesOptical coefficient
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.845-0.849
Solubility · 2 件

Soluble in water and most fixed oils

Soluble (in ethanol)

Boiling Point154-155 °C

物理化学的性質

融点
-20 °C · <-20°C
沸点
78 · 78-80 °C/25 mmHg (lit.)
比重(密度)
0.834 g/mL · 0.834 g/mL at 25 °C (lit.)
屈折率
20 · n20/D 1.435(lit.)
FEMA
4351 · 4351 | 5-HEXENOL
闪点
117 °F · 117 °F

化学的性質

化学的特性Clear, colorless liquid with a green aroma.

安全と法規制

GHS分類

GHS Classification · 5 件

This chemical does not meet GHS hazard criteria for 26.3% (55 of 209) of reports.

Danger

H226 (36.4%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 209 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 3 件

PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.

Status: Active Update: 30-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23764

5-Hexen-1-ol: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS] See 3-Buten-2-ol.
Hazard Classes and CategoriesFlam. Liq. 3 (36.4%)

安全データ

F
9
wgk
1
tsca
TSCA listed
ridadr
UN 1987 3/PG 3
hs_code
29052290
risk_code
10

化学と産業

用途と製造

Use Classification · 5 件

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing Information5-Hexen-1-ol: ACTIVE

応用分野

用途有機合成原料。

使用5-Hexen-1-ol is used in cyclization to a tetrahydropyran by phenylselenoetherification. It is also used as a building block in synthetic chemistry. Further, it is used to prepare 6-bromo-hex-1-ene by reaction with phosphorus tribromide.

調製方法

製造方法5-hexen-1-ol may be prepared from 2-(chloromethyl)tetrahydropyran according to the literature procedure for the preparation of 4-penten-1-ol (Brooks, L. A.; Snyder, H. R. Org. Synth. Coll. Vol. III 1955, 698).

上流・下流製品情報

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