基本情報
- 標準SMILES
CC(C)=CCO- InChIKey
ASUAYTHWZCLXAN-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
Prenol is a member of prenols and an alkenyl alcohol.
名称と識別子
- 優先名称
- 3-Methyl-2-buten-1-OL
- IUPAC
- 3-methylbut-2-en-1-ol
- 現地名
- 3-メチル-2-ブテン-1-オール
- 英語名
- 3-Methyl-2-buten-1-ol
- 分子式
- C5H10O
- 分子量
- 86.13
名称と別名
3-METHYL-2-BUTEN-1-OL556-82-1Prenol3-Methylbut-2-en-1-olPrenyl alcohol2-Buten-1-ol, 3-methyl-3-Methyl-2-butenolDimethylallyl alcohol3-Methyl-2-butenyl alcoholFEMA No. 3647DTXSID20272062-methyl-2-buten-4-ol
名称をさらに表示
3-メチル-2-ブテン-1-オールプレノールプレニルアルコールγ-メチルクロチルアルコール2-メチル-2-ブテン-4-オール３－メチル－２－ブテノール３メチル２ブテノル3-メチル-2-ブテン-1-オ?ル3‐メチル‐2‐ブテン‐1‐オール3-メチルブト-2-エン-1-オール3-メチル-2-ブテン-1-オール, 98+%メチル-2-ブテン-1-オール, 3-3-メチルブタ-2-エン-1-オールイソペンテニルアルコールISOPENTENOL3-METHYL-2-BUTENE-1-OLFEMA 3647ISOPENTENYL ALCOHOLISOBUTENYLCARBINOL
55MY0HM445NSC-158709DTXCID507206CHEBI:16019RefChem:175877gamma,gamma-Dimethylallyl alcohol209-141-43,3-Dimethylallyl alcohol
データベース識別子
- CAS
556-82-1- PubChem CID
- 11173
- DTXSID
DTXSID2027206- ChEMBL
CHEMBL3184952- ChEBI
CHEBI:16019- UNII
- 55MY0HM445
- EC Number
- 209-141-4
- Nikkaji
- J11.528B
物性
構造計算による物性
- XLogP
- 1
- 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
- 51
実験および物理化学的性質
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
PolymersOther Classes -> Alcohols and Polyols, Other
SpringerMaterials PropertiesBoiling point
FragrancesFragrance Ingredient (3-Methyl-2-buten-1-ol) -> IFRA transparency List
LogP0.91
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density
0.85 g/cm³
Relative density of the vapour/air-mixture at 20 °C (air = 1): 1.1
0.844-0.852
Flavoring AgentsEU Flavoring substances
Viscosity3.5 mm²/s at 25 °C
Solubility
Solubility in water, g/100ml at 20 °C: 17 (good)
Insoluble in water; soluble in fats
soluble (in ethanol)
Flash Point50 °C c.c.
Boiling Point
138.00 to 174.00 °C. @ 760.00 mm Hg
140 °C
140 °C
物理化学的性質
- 融点
- 43.52 °C · 43.52°C
- 沸点
- 140 °C · 140 °C(lit.)
- 比重(密度)
- 0.848 g/mL · 0.848 g/mL at 25 °C(lit.)
- 蒸気圧
- 1.4 mm · 1.4 mm Hg ( 20 °C)
- 屈折率
- 20 · n20/D 1.443(lit.)
- FEMA
- 3647 · 3647 | 3-METHYL-2-BUTEN-1-OL
- 闪点
- 110 °F · 110 °F
- 貯蔵温度
- 2 · Sealed in dry,2-8°C
- 溶解性
- 64 g/リットル · 64g/リットル
- 外見
- 液体
- 酸解離定数(Pka)
- 14.83 · 14.83±0.10(Predicted)
- 色
- 無色透明～ごくわずかに黄色
- 臭い (Odor)
- 100 %で。フルーティーグリーンラベンダー · 100.00%で。フルーティーグリーンラベンダー
- においのタイプ
- フルーティーな
- 由来生物
- synthetic
- 爆発限界(explosive limit)
- 2.7 · 2.7-16.3%(V)
- 水溶解度
- 170 g/L · 170g/L(20℃)
- JECFA Number
- 1200 · 1200
- BRN
- 1633479 · 1633479
- 化粧品成分の機能
- 香料
- InChI
- 1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3
- InChIKey
- ASUAYTHWZCLXAN-UHFFFAOYSA-N
- SMILES
- C\C(C)=C\CO
- LogP
- 1.24 · 1.24
- CAS データベース
- 556 · 556-82-1(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · 2-Buten-1-ol, 3-methyl-(556-82-1)
- EPAの化学物質情報
- 2 · 2-Buten-1-ol, 3-methyl- (556-82-1)
化学的性質
化学的特性3-Methyl-2-buten-1-ol has a phenolic, metallic odor bearing a resemblance to iron gallate ink
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P321, P330, P332+P317, P337+P317, P362+P364, P363, P370+P378, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1853 reports by companies from 18 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Danger
H226: Flammable liquid and vapor [Warning Flammable liquids]
危険有害性情報
Regulatory Information
Chemical: 2-Buten-1-ol, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Status: Active Update: 23-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/1947
3-Methyl-2-buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationIMAP assessments - 2-Buten-1-ol, 3-methyl-: Human health tier I assessment
Fire HazardsFlammable. Above 50 °C explosive vapour/air mixtures may be formed.
Hazards Summary
A moderate skin irritant; [RTECS] A severe skin and eye irritant; [ICSC] Safe when used as a flavoring agent in food; [JECFA] Causes burns; Harmful by ingestion; [ECHA REACH Registrations] A skin and strong eye irritant; Toxic by ingestion; [Alfa Aesar MSDS]
UN ClassificationUN Hazard Class: 3; UN Pack Group: III
Chemical DangersDecomposes on heating. This produces irritating fumes.
Physical DangersThe vapour is heavier than air.
Hazard Classes and Categories
Flam. Liq. 3 (100%)
Flammable liquids - Category 3
Explosive Limits and PotentialExplosive limits , vol% in air: 2.7-16.3
安全と保護具
Fire FightingUse foam, carbon dioxide, dry powder, water in large amounts. In case of fire: keep drums, etc., cool by spraying with water.
First Aid Measures
Fresh air, rest. Seek medical attention if you feel unwell.
First rinse with plenty of water for at least 15 minutes, then remove contaminated clothes and rinse again. Refer for medical attention .
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 StorageFireproof. Keep in a well-ventilated room. Well closed. Store in an area without drain or sewer access.
Spillage Disposal
Personal protection: protective gloves and safety goggles. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable containers. Carefully collect remainder. Then store and dispose of according to local regulations. Cover the spilled material with non-combustible.
Eye PreventionWear face shield or eye protection in combination with breathing protection.
Fire PreventionNO open flames, NO sparks and NO smoking. Above 50 °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. Protective clothing.
Exposure PreventionPREVENT GENERATION OF MISTS!
Ingestion PreventionDo not eat, drink, or smoke during work.
Inhalation PreventionUse ventilation, local exhaust or breathing protection.
Effects of Short Term ExposureThe substance is severely irritating to the skin and eyes.
毒性情報
Adverse EffectsDermatotoxin - Skin burns.
Exposure RoutesThe substance can be absorbed into the body by ingestion and by inhalation of its vapour.
Signs and Symptoms
Sore throat. Cough.
Redness. Pain.
Redness. Pain.
Sore throat.
ICSC Environmental DataThe substance is harmful to aquatic organisms.
安全データ
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- EM9472500
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29052990
- risk_code
- 10-22-36/37/38-38-21/22
- 化審法
- (2)-2393
- 消防法
- 危-4-2-III
- hazard_code
- Xn
- safety_code
- 26-36-37-23-16
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 InhalationAcute Tox. 4 OralEye Dam. 1Flam. Liq. 3Skin Corr. 1BSTOT SE 3
- ストレージクラス
- 3 - Flammable liquids
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
UsesUsed as a flavoring agent; [FDA] Used as an intermediate for citral and in cosmetics; [OECD SIDS: IUCLID Data Set]
Use Classification
Fragrance Ingredients
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 Information2-Buten-1-ol, 3-methyl-: ACTIVE
応用分野
用途医薬品中間体,テルペン香料中間体
説明3-Methyl-2-buten-l-ol has a phenolic, metallic odor bearing a resemblance to iron gallate ink. May be synthesized from isoprene by hydration via prenyl acetate or by rearrangement of 3-methyll-buten-3-ol.
使用3-Methyl-2-buten-1-ol is used as a reagent for protection of carboxylic acids as their 3-methyl-2-buten-1-yl (Prenyl) esters. It is also used in perfumery.
一般的な説明3-Methyl-2-buten-1-ol reacts with nitrosocarbonyl benzene to yield 5-hydroxy-isoxazolidines. It is commonly used as fragrance ingredient.
上流・下流製品情報
上流原料
下流製品
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