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シクロヘキサジエン

1,3-Cyclohexadiene

HCID 11605
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基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
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基本情報

CAS
29797-09-9
標準SMILES
C1=CCCC=C1
InChIKey
MGNZXYYWBUKAII-UHFFFAOYSA-N
分子式
C6H8
平均分子量
80.13 g/mol
単同位体質量
80.06260026

概要

Cyclohexa-1,3-diene is a cyclohexadiene.

名称と識別子

優先名称
1,3-Cyclohexadiene
IUPAC
cyclohexa-1,3-diene
現地名
シクロヘキサジエン
英語名
cyclohexadiene
分子式
C6H8
分子量
80.13

名称と別名

1,3-CYCLOHEXADIENECyclohexa-1,3-diene592-57-4JV5W0EG5BPCHEBI:37610DTXSID30862259RefChem:72543DTXCID00811052209-764-1CYCLOHEXADIENE1,2-dihydrobenzeneCyclohexadiene-1,3
名称をさらに表示
シクロヘキサジエン
MFCD0000153229797-09-9Dihydro-benzene; Cyclohexa-1,3-diene1165952-91-91,3-cyclohexanedieneEINECS 209-764-1UNII-JV5W0EG5BPcyclohexa-1

データベース識別子

CAS
29797-09-9、592-57-4
PubChem CID
11605
DTXSID
DTXSID30862259
ChEBI
CHEBI:37610
UNII
JV5W0EG5BP
EC Number
209-764-1、249-853-2
Nikkaji
J1.855.158F、J1.855.159D、J94.915I

物性

構造計算による物性補完中

XLogP
2.5
極性表面積
0 Ų
水素結合供与体数
0
水素結合受容体数
0
回転可能結合数
0
重原子数
6
形式電荷
0
複雑度
66

実験および物理化学的性質

Chemical ClassesOther Classes -> Aliphatics, Unsaturated
LogP2.47
DensityRelative density (water = 1): 0.84
SolubilitySolubility in water: none
Flash Point26 °C c.c.
Boiling Point81 °C
Melting Point-89 °C
Vapor DensityRelative vapor density (air = 1): 2.8 (calculated)
Vapor Pressure97.3 [mmHg]
Physical Description · 2 件

Colorless liquid; [ICSC] Unpleasant odor; [Alfa Aesar MSDS]

COLOURLESS LIQUID.

物理化学的性質

沸点
80 · 80-89 °C(Press: 752 Torr)
比重(密度)

安全と法規制

安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。

GHS分類

GHS Classification · 4 件

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P319, 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 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory Information · 2 件

Chemical: 1,3-Cyclohexadiene

1,3-Cyclohexadiene: Does not have an individual approval but may be used under an appropriate group standard

Fire HazardsFlammable. Above 26 °C explosive vapour/air mixtures may be formed.
Hazards SummaryMay form explosive peroxides on air exposure; A skin, eye, and respiratory tract irritant; [ICSC] Stabilized with BHT (CAS# 128-37-0); An irritant; [Alfa Aesar MSDS] See 1,4-Hexadiene.
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Chemical DangersThe substance can form explosive peroxides on exposure to air. Reacts with strong oxidants. This generates fire and explosion hazard.
Physical DangersThe vapour is heavier than air.
Packaging and LabellingAirtight.
Hazard Classes and CategoriesFlam. Liq. 2 (100%)
Explosive Limits and Potential

化学と産業

用途と製造

General Manufacturing Information1,3-Cyclohexadiene: ACTIVE

関連反応

144 件
反応記録を作成
HRID 10152 の反応式
HRID 10152反応物としてuspto-grants-2006_08
HRID 22632 の反応式
HRID 22632反応物としてuspto-grants-2005_02
HRID 108222 の反応式
HRID 108222反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 150671 の反応式
HRID 150671反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (9/10)
HRID 195166 の反応式
HRID 195166反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (6/10)
HRID 220238 の反応式
HRID 220238反応物としてuspto-grants-2012_06
HRID 237829 の反応式
HRID 237829反応物としてuspto-grants-2014_02
HRID 249646 の反応式
HRID 249646反応物としてuspto-grants-2011_01
1 / 18 ページ

化合物ノート

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このページの内容基本情報概要名称と識別子物性安全と法規制化学と産業関連反応化合物ノート
その他の操作
ノートを作成反応を作成見積依頼を出す
0.8409 g/cm3 · 0.8409 g/cm3
EPAの化学物質情報
Cyclohexadiene (29797-09-9)
Explosive limits , vol% in air:

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 · 4 件

Fresh air, rest.

Remove contaminated clothes. Rinse and then wash skin with water and soap.

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

Do NOT induce vomiting. Refer for medical attention .

Safe StorageFireproof. Separated from strong oxidants. Cool. Keep in the dark. Well closed. Store only if stabilized.
Spillage Disposal · 1 件

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Eye PreventionWear safety spectacles.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 26 °C use a closed system, ventilation and explosion-proof electrical equipment.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached on evaporation at 20 °C.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation.
Effects of Short Term ExposureThe substance is irritating to the eyes, skin and respiratory tract.

毒性情報

Exposure RoutesThe substance can be absorbed into the body by inhalation of its vapour.
Signs and Symptoms · 3 件

Sore throat.

Redness.

Redness.

Toxicity DataLC50 (mouse) = 45,000 mg/m3/2hr