3-メチル-3-ブテン-1-オール
3-Methyl-3-buten-1-ol
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基本情報
- CAS
763-32-6- 標準SMILES
C=C(C)CCO- InChIKey
CPJRRXSHAYUTGL-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
Isopentenyl alcohol is a primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms. It has a role as a metabolite. It is a homoallylic alcohol and a primary alcohol.
名称と識別子
- 優先名称
- 3-Methyl-3-buten-1-ol
- IUPAC
- 3-methylbut-3-en-1-ol
- 現地名
- 3-メチル-3-ブテン-1-オール
- 英語名
- 3-METHYL-3-BUTEN-1-OL
- 分子式
- C5H10O
- 分子量
- 86.13
名称と別名
3-METHYL-3-BUTEN-1-OL3-Methylbut-3-en-1-ol763-32-6Isoprenol3-Buten-1-ol, 3-methyl-IsobutenylcarbinolMethallylcarbinol2-Methyl-1-buten-4-ol3-Isopentenyl alcoholIsopropenylethyl alcohol3-methyl-3-butenolDTXSID4052506
名称をさらに表示
3-メチル-3-ブテン-1-オール2-メチル-1-ブテン-4-オールイソプレノル３－メチル－３－ブテノール3-メチルブタ-3-エン-1-オール3‐メチル‐3‐ブテン‐1‐オール3-メチルブト-3-エン-1-オールメチル-3-ブテン-1-オール, 3-3-メチル-3-ブテン-1-オール, 97%3-METHYL-3-BUTENE-1-OLMethyl-3-but-3-en-1-ol-3-buten-1-oL3-METHYL-3-BUTEN-1-OL FOR SYNTHESISNSC 12267
KJ25C8CPFA2-methyl-4-hydroxy-1-buteneNSC-122673DTXCID8031079RefChem:94752212-110-8Methallyl carbinolMFCD00002933
データベース識別子
- CAS
763-32-6- PubChem CID
- 12988
- DTXSID
DTXSID4052506- ChEMBL
CHEMBL3561140- ChEBI
CHEBI:62898- UNII
- KJ25C8CPFA
- EC Number
- 212-110-8
- Nikkaji
- J126.164I
物性
構造計算による物性補完中
- XLogP
- 1.3
- 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
- 2
- 重原子数
- 6
- 形式電荷
- 0
- 複雑度
- 47.9
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-Methylbut-3-en-1-ol) -> IFRA transparency List
Pesticides
Agrochemicals -> Pesticide active substances
Active substance -> EU Pesticides database: Not approved
Flavoring AgentsEU Flavoring substances
Solubility170 g/L @ 20 °C (exp)
Boiling Point130.00 °C. @ 760.00 mm Hg
Vapor Pressure20.0 [mmHg]
Physical Description
Liquid
Colorless liquid; [Acros Organics MSDS]
物理化学的性質
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
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P260, P264+P265, P280, P303+P361+P353, P305+P354+P338, P317, P319, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 471 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
危険有害性情報
Regulatory Information
Chemical: 3-Buten-1-ol, 3-methyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
3-Buten-1-ol, 3-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Buten-1-ol, 3-methyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
2007/442
Status: Active Update: 02-02-2023 https://echa.europa.eu/registration-dossier/-/registered-dossier/13202
3-Methyl-3-buten-1-ol: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
No mortalities observed in rats exposed to saturated atmosphere at 20 degrees C for 8 hours; Causes eye but no skin irritation in rabbits; [IUCLID] Causes changes in urine composition and decreased immune response in 90-day intermittent inhalation studies of rats; [RTECS] Safe when used as a flavoring agent in food; [EFSA] May cause serious eye injury; [ECHA REACH Registrations] A eye irritant; [Acros Organics MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
安全データ
- wgk
- 1
- tsca
化学と産業
薬理情報
Cellular LocationsCytoplasm
用途と製造
Uses
Naturally occurs in the volatiles of pineapple essence; Used to make fragrance ingredients; [IUCLID] A flavoring agent that naturally occurs in roasted chicken and wine; [EFSA] Used in fuel formulation, as a monomer in polymer production, and to make large scale and fine chemicals; [ECHA REACH Registrations]
U.S. Production2023: <75,000 lb
Consumer UsesProcessing aids not otherwise specified
Industry UsesFragrance
Use ClassificationFragrance Ingredients
General Manufacturing Information
Other (requires additional information)
3-Buten-1-ol, 3-methyl-: ACTIVE
応用分野
用途有機合成原料。
使用3-Methyl-3-buten-1-ol was used to study the rate coefficient for the gas-phase reaction of OH radical with 3-methyl-3-buten-1-ol.
一般的な説明3-Methyl-3-buten-1-ol is a volatile aliphatic alcohol found in the extracts of basil and thyme leaves, immature mangaba fruits and some honey samples.
上流・下流製品情報
上流原料
関連反応
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