基本情報
- 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
名称をさらに表示
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
- 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
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Density
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
Solubility
1000 mg/mL
Solubility in water, g/100ml at 20 °C: 19 (good)
Flash Point
56 °F (USCG, 1999)
10 °C c.c.
Boiling Point
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
-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.
安全と法規制
GHS分類
GHS Classification
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
Chemical: 3-Buten-2-ol, 2-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
2007/442
Status: Active Update: 25-06-2012 https://echa.europa.eu/registration-dossier/-/registered-dossier/11701
2-Methyl-3-buten-2-ol: Does not have an individual approval but may be used under an appropriate group standard
Fire Hazards
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.
Hazards Summary
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]
Reactivity Profile
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.
安全と保護具
Fire Fighting
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
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.
Spillage Disposal
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.
毒性情報
Signs and Symptoms
Cough. Sore throat.
Redness.
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
化学と産業
薬理情報
用途と製造
応用分野
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
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