CAS 2935-44-6 2,5-Hexanediol (HCID 18049)

概要

Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is one of the principal metabolites of n-hexane. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.

名称と識別子

優先名称: 2,5-Hexanediol
IUPAC: hexane-2,5-diol
現地名: 2,5-ヘキサンジオール
英語名: 2,5-Hexanediol
分子式: C6H14O2
分子量: 118.17

名称と別名

hexane-2,5-diol2,5-HEXANEDIOL2935-44-6Diisopropanol2,5-DihydroxyhexaneCHEBI:84894DTXSID50871000RefChem:83013DTXCID90818676220-910-3MFCD000045572,5-hexandiol

名称をさらに表示

2,5-ヘキサンジオール2,5-ヘキシレングリコール2,5-ジヒドロキシヘキサン1,4-ジメチルテトラメチレングリコールヘキサン-2,5-ジオールヘキサンジオールHEXANEDIOLHexan-2,5-diol2,5-hexanediole2,5-hexylenglycol2,5-Hexanediol>rac-2,5-hexanediol

SCHEMBL37610WLN: QY1&2YQ1(2R,5R)-2,5-hexandioleNSC36994-01-00-02562 (Beilstein Handbook Reference)CS-0377979EN300-517602,5-Hexylene glycol

データベース識別子

CAS: 2935-44-6
PubChem CID: 18049
DTXSID: DTXSID50871000
ChEBI: CHEBI:84894
EC Number: 220-910-3
Nikkaji: J7.944H

物性

構造計算による物性

XLogP: 0.4
極性表面積: 40.5 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 3
重原子数: 8
形式電荷: 0
複雑度: 46.5

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other

SpringerMaterials PropertiesChemical shift

LogP0.62 (estimated)

DensityRelative density (water = 1): 0.97

SolubilitySolubility in water: freely soluble

Flash Point101 °C

物理化学的性質

融点: 43 °C · 43°C
沸点: 216 · 216-218 °C (lit.)
比重(密度): 0.961 g/mL · 0.961 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.447(lit.)
闪点: 215 °F · 215 °F
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 14.87 · 14.87±0.20(Predicted)
外見: clear liquid
色: Colorless to Light orange to Yellow
水溶解度: 溶ける
BRN: 1719248 · 1719248
Henry's Law Constant: 1.4 · 1.4×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014)
InChI: 1S/C6H14O2/c1-5(7)3-4-6(2)8/h5-8H,3-4H2,1-2H3
InChIKey: OHMBHFSEKCCCBW-UHFFFAOYSA-N
SMILES: CC(O)CCC(C)O
LogP: -0.06 · -0.060 (est)
表面張力: 31.9 mN/m · 31.9mN/m at 293.15K
CAS データベース: 2935 · 2935-44-6(CAS DataBase Reference)
NISTの化学物質情報: 2 · 2,5-Hexanediol(2935-44-6)
EPAの化学物質情報: 2 · 2,5-Hexanediol (2935-44-6)

化学的性質

化学的特性clear colorless to light yellow viscous liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: 2,5-Hexanediol

Fire HazardsCombustible. Risk of fire and explosion on contact with oxidants.

Hazards Summary · 1 件

Causes parasympathomimetic effects, retinal changes, endocrine changes, changes in thymus and spleen weights, changes in blood cell counts, weight loss, degenerative changes of spinal cord, changes in recordings from peripheral motor nerve, kidney changes, and muscle weakness in repeated-dose oral studies of rats; [RTECS] A toxic metabolite of n-hexane; An eye irritant; May cause immune system effects, leading to dysfunction of the thymus, spleen, and adrenal glands; Chronic exposure may cause nerve degeneration of the central and peripheral nervous systems; [ICSC] A skin and strong eye irritant; Harmful by ingestion; [Sigma-Aldrich MSDS]

Chemical DangersReacts violently with oxidants. This generates fire and explosion hazard.

Physical DangersThe vapour is heavier than air.

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全と保護具

Fire FightingUse water spray, powder, foam, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 3 件

Fresh air, rest. Seek medical attention if you feel unwell.

First rinse with plenty of water for several minutes (remove contact lenses if easily possible), then refer for medical attention.

Rinse mouth. Give one or two glasses of water to drink. Refer for medical attention .

Safe StorageSeparated from oxidants. Ventilation along the floor.

Spillage Disposal · 1 件

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking and spilled liquid in sealable containers as far as possible. Wash away remainder with plenty of water. Then store and dispose of according to local regulations.

Eye PreventionWear safety spectacles.

Fire PreventionNO open flames. NO contact with oxidizing agents. See Chemical Dangers

毒性情報

Adverse EffectsNeurotoxin - Other CNS neurotoxin

Exposure RoutesThe substance can be absorbed into the body by ingestion, through the skin and by inhalation.

Signs and Symptoms · 3 件

Sore throat. Cough. Burning sensation behind the breastbone.

Redness. Pain.

Sore throat.

ICSC Environmental DataEnvironmental effects from the substance have not been investigated adequately.

安全データ

wgk: 3
tsca: TSCA listed
rtecs: MO2275000
hs_code: 29053990
risk_code: 22-36/37/38
化審法: (2)-240
消防法: 危-4-3-III
hazard_code: Xn
safety_code: 26-36-37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information2,5-Hexanediol: ACTIVE

応用分野

使用2,5-Hexanediol is used as an organic chemical synthesis intermediate.

上流・下流製品情報

下流製品

サプライヤー91 社

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

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韶远科技(上海)有限公司021-50795510 4000665055 · [email protected]

湖南韵邦生物科技股份有限公司85561037 15386497078 · [email protected]

Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]

補足説明

定義本品は、次の化学式で表される有機化合物である。

定義ChEBI: Hexane-2,5-diol is a glycol that is hexane substituted by hydroxy groups at positions 2 and 5. It is a glycol and a secondary alcohol. It derives from a hydride of a hexane.