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2-メチル-3-ブテン-2-オール

2-Methyl-3-buten-2-ol

HCID 8257
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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
115-18-4
標準SMILES
C=CC(C)(C)O
InChIKey
HNVRRHSXBLFLIG-UHFFFAOYSA-N
分子式
C5H10O
平均分子量
86.13 g/mol
単同位体質量
86.07316494

概要

Methyl butenol is a colorless liquid. (USCG, 1999)

名称と識別子

優先名称
2-Methyl-3-buten-2-ol
IUPAC
2-methylbut-3-en-2-ol
現地名
2-メチル-3-ブテン-2-オール
英語名
2-Methyl-3-buten-2-ol
分子式
C5H10O
分子量
86.13

名称と別名

2-METHYL-3-BUTEN-2-OL115-18-42-Methylbut-3-en-2-ol3-Buten-2-ol, 2-methyl-1,1-Dimethylallyl alcoholDimethylvinylcarbinolDimethylvinylmethanolVinyldimethylcarbinol3-Hydroxy-3-methylbutene1,1-Dimethyl-2-propenol2-Methyl-2-hydroxy-3-butene2-Methyl-3-buten-2-yl alcohol
名称をさらに表示
2-メチル-3-ブテン-2-オール２メチル３ブテン２オル3-ヒドロキシ-3-メチル-1-ブテン3-メチル-1-ブテン-3-オール3-メチル-1-ブテン-3-オ?ル2‐メチル‐3‐ブテン‐2‐オールメチル-3-ブテン-2-オール, 2-2-METHYL-3-BUTENE-2-OL2-methylbut-3-en3-HYDROXY-3-METHYL-1-BUTENE2-Methyl-3-buten-2-ol, 97% 250ML2-methylbut-Methyl-3-bute
alpha,alpha-Dimethylallyl alcoholDTXSID3047471SH64HE46L9NSC-15977DTXCID1027471RefChem:88074204-068-4Methylbutenol

データベース識別子

CAS
115-18-4、60766-00-9
PubChem CID
8257
DTXSID
DTXSID3047471
ChEMBL
CHEMBL4245903
ChEBI
CHEBI:132752
UNII
SH64HE46L9
EC Number
204-068-4
Nikkaji
J65.753K

物性

構造計算による物性補完中

XLogP
0.8
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
1
重原子数
6
形式電荷
0
複雑度
55

実験および物理化学的性質

PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (2-Methyl-3-buten-2-ol) -> IFRA transparency List
Pesticides · 2 件

Agrochemicals -> Pesticide active substances

Active substance -> EU Pesticides database: Not approved

LogP0.66
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 3 件

0.824 (USCG, 1999) - Less dense than water; will float

0.8 g/cm³

Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.06

Flavoring AgentsEU Flavoring substances
Solubility · 2 件

1000 mg/mL

Solubility in water, g/100ml at 20 °C: 19 (good)

Flash Point · 2 件

56 °F (USCG, 1999)

10 °C c.c.

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 · 6 件

This chemical does not meet GHS hazard criteria for 1.3% (22 of 1724) of reports.

Danger

H225 (98.7%): Highly Flammable liquid and vapor [Danger Flammable liquids]

P210, P233, P240, P241, P242, P243, P264, P264+P265, P270, P280, P301+P317, P303+P361+P353, P305+P351+P338, P330, P337+P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1724 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Danger

危険有害性情報

Regulatory Information · 5 件

Chemical: 3-Buten-2-ol, 2-methyl-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

2007/442

REACH registered substance: 2-methylbut-3-en-2-ol (EC: 204-068-4)

2-Methyl-3-buten-2-ol: Does not have an individual approval but may be used under an appropriate group standard

DOT LabelFlammable Liquid
Fire Hazards · 2 件

Special Hazards of Combustion Products: Vapor may travel considerable distance to a source of ignition and flash back. (USCG, 1999)

Highly flammable. Heating will cause rise in pressure with risk of bursting. Vapour/air mixtures are explosive.

Health HazardsHarmful if inhaled or swallowed. Material is irritating to mucous membrane and upper respiratory tract. (USCG, 1999)
Hazards Summary · 1 件

An eye but not skin irritant in rabbits; Not a skin sensitizer in guinea pig maximization test; [IUCLID] Causes degenerative changes to brain, liver changes, changes in liver and kidney weights, and effects on transaminases in repeated-dose oral studies of rats; [RTECS] A mucous membrane and upper respiratory tract irritant; May cause smarting and reddening of skin if spilled and allowed to remain on clothes; High vapor concentrations may cause mild smarting of eyes and respiratory system; [CHRIS] An eye irritant; [ICSC] May cause mild skin irritation; A strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]

化学と産業

薬理情報

Cellular LocationsCytoplasm

用途と製造

UsesNarcotic, sleep-producing principle from hops. [ChemIDplus] Used as a flavoring agent; [FDA]
Use ClassificationFragrance Ingredients
General Manufacturing Information3-Buten-2-ol, 2-methyl-: ACTIVE
応用分野 · 3 件

用途樹皮カブト虫の誘引剤、薬、ビタミンなどの中間体

使用2-Methyl-3-buten-2-ol was used to study the kinetics of the gas-phase reaction of OH radicals with 3-methyl-2-butenal.

一般的な説明Colorless liquid.

上流・下流製品情報

下流製品

(4β)-p-メンタン-1β,8-ジオール酢酸2-イソプロペニル-5-メチル-4-ヘキセニルグリコールアルデヒド2,2-ジメチル-3-ブテン酸2,2,3-トリメチルオキシラン3-メチル-3-ブテン-1-オール

関連反応

71 件
反応記録を作成
HRID 2355 の反応式
HRID 2355反応物としてuspto-grants-1998_03
HRID 45981 の反応式
HRID 45981反応物としてuspto-grants-2013_09
HRID 46463 の反応式
HRID 46463反応物としてuspto-grants-1979_11
HRID 46464 の反応式
HRID 46464生成物として反応物としてuspto-grants-1979_11
HRID 46802 の反応式
HRID 46802反応物としてuspto-grants-1979_11
HRID 46803 の反応式
HRID 46803反応物としてuspto-grants-1979_11
HRID 107762 の反応式
HRID 107762反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
HRID 108509 の反応式
HRID 108509反応物としてTraining data from https://doi.org/10.1039/C8SC04228D (2/10)
1 / 9 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
Boiling Point · 3 件

208.4 to 210.2 °F at 760 mmHg (USCG, 1999)

97.00 to 99.00 °C. @ 760.00 mm Hg

97 °C

Melting Point · 2 件

-28 °C

-28 °C

物理化学的性質

融点
-43 °C · -43 °C
沸点
98 · 98-99 °C (lit.)
比重(密度)
0.824 g/mL · 0.824 g/mL at 25 °C (lit.)
蒸気圧
51 mm · 51 mm Hg ( 25 °C)
屈折率
20 · n20/D 1.416(lit.)
闪点
56 °F · 56 °F
貯蔵温度
30 °C · Store below +30°C.
外見
液体
酸解離定数(Pka)
14.56 · 14.56±0.29(Predicted)
色
無色透明～ごくわずかに黄色
臭い (Odor)
10 %。ハーブっぽい土っぽい油っぽい · ジプロピレングリコール中10.00%。ハーブっぽい土っぽい油っぽい
PH
9 · 9-10 (100g/l, H2O, 20℃)
爆発限界(explosive limit)
1.5 · 1.5-9.4%(V)
においのタイプ
ハーブ
由来生物
synthetic
BRN
1698263 · 1698263
Henry's Law Constant
6.4 · 6.4×10-1 mol/(m3Pa) at 25℃, Iraci et al. (1999)
主な用途
フレーバーそして香料
化粧品成分の機能
香料
InChI
1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3
InChIKey
HNVRRHSXBLFLIG-UHFFFAOYSA-N
SMILES
CC(C)(O)C=C
LogP
0.66 at · 0.66 at 25℃
CAS データベース
115 · 115-18-4(CAS DataBase Reference)
NISTの化学物質情報
3 · 3-Buten-2-ol, 2-methyl-(115-18-4)
EPAの化学物質情報
2 · 2-Methyl-3-buten-2-ol (115-18-4)

化学的性質

化学的特性Clear colourless to very slightly yellow liquid.Powerful, oily-herbaceous, somewhat earthy, fungus-like odor of considerable radiance. Poor tenacity.

Reactive GroupAlcohols and Polyols
UN ClassificationUN Hazard Class: 3; UN Pack Group: II
Reactivity AlertsHighly Flammable
Reactivity Profile · 1 件

An unsaturated aliphatic/alcohol. The unsaturated aliphatic hydrocarbons are generally much more reactive than the alkanes, which are saturated aliphatic hydrocarbons. Strong oxidizers may react vigorously with them. Reducing agents can react exothermically to release gaseous hydrogen. Flammable and/or toxic gases are generated by the combination of alcohols with alkali metals, nitrides, and strong reducing agents. They react with oxoacids and carboxylic acids to form esters plus water. Oxidizing agents convert them to aldehydes or ketones. Alcohols exhibit both weak acid and weak base behavior. They may initiate the polymerization of isocyanates and epoxides.

Chemical DangersReacts violently with oxidants.
Physical DangersThe vapour mixes well with air, explosive mixtures are easily formed.
Air and Water ReactionsHighly flammable. Slightly soluble in water.

安全と保護具

Fire Fighting · 2 件

Fire Extinguishing Agents Not to Be Used: Water may be ineffective.

Use carbon dioxide, dry powder. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 件

Fresh air, rest.

Rinse skin with plenty of water or shower.

Rinse with plenty of water (remove contact lenses if easily possible).

Rinse mouth. Give one or two glasses of water to drink. Seek medical attention if you feel unwell.

First AidINHALATION: Call for medical aid. Remove to fresh air. If not breathing, give artificial respiration. If breathing is difficult, give oxygen.
Safe StorageFireproof. Separated from oxidants. Well closed. Ventilation along the floor. Store in an area without drain or sewer access.
Nonfire Spill ResponseExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Spillage Disposal · 1 件

Remove all ignition sources. Evacuate danger area! Consult an expert! Personal protection: complete protective clothing including self-contained breathing apparatus. Collect leaking liquid in sealable containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations. Do NOT wash away into sewer.

Isolation and EvacuationExcerpt from ERG Guide 127 [Flammable Liquids (Water-Miscible)]:
Eye PreventionWear safety spectacles.
Fire PreventionNO open flames, NO sparks and NO smoking. Closed system, ventilation, explosion-proof electrical equipment and lighting. Use non-sparking handtools.
Inhalation RiskNo indication can be given about the rate at which a harmful concentration of this substance in the air is reached.
Skin PreventionProtective gloves.
Ingestion PreventionDo not eat, drink, or smoke during work.

毒性情報

Adverse EffectsOccupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.
Exposure RoutesThe substance can be absorbed into the body by ingestion.
Signs and Symptoms · 2 件

Cough. Sore throat.

Redness.

Toxicity DataLC50 (rat) > 21,200 mg/m3/4hr

安全データ

wgk
1
tsca
TSCA listed
rtecs
EM9472000
ridadr
UN 1987 3/PG 2
毒性
LD50 orally in Rabbit: 1800 mg/kg
hs_code
29052990
risk_code
11-22-36
化審法
(2)-2393
消防法
危-4-1-II
hazard_code
F,Xn,F++
safety_code
16-26-36
hazard_class
3
packing_group
II
自然発火温度
380 °C
Hazard Classifications
Acute Tox. 4 OralEye Irrit. 2Flam. Liq. 2Skin Irrit. 2
ストレージクラス
3 - Flammable liquids
5-メチル-4-ヘキセン酸メチル