3-Methylbut-3-en-1-ol
3-Methyl-3-buten-1-ol
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Grundinformationen
- CAS
763-32-6- Standard-SMILES
C=C(C)CCO- InChIKey
CPJRRXSHAYUTGL-UHFFFAOYSA-N- Summenformel
- C5H10O
- Durchschnittliche Molmasse
- 86,13 g/mol
- Monoisotopische Masse
- 86,07316494
Überblick
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.
Namen und Bezeichner
- Bevorzugter Name
- 3-Methyl-3-buten-1-ol
- IUPAC
- 3-methylbut-3-en-1-ol
- Lokaler Name
- 3-Methylbut-3-en-1-ol
- Englischer Name
- 3-METHYL-3-BUTEN-1-OL
- Summenformel
- C5H10O
- Molmasse
- 86.13
Namen und Synonyme
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
Weitere Namen anzeigen
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
Datenbank-Bezeichner
- CAS
763-32-6- PubChem CID
- 12988
- DTXSID
DTXSID4052506- ChEMBL
CHEMBL3561140- ChEBI
CHEBI:62898- UNII
- KJ25C8CPFA
- EC Number
- 212-110-8
- Nikkaji
- J126.164I
Eigenschaften
Berechnete StruktureigenschaftenWird ergänzt
- XLogP
- 1,3
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 2
- Schwere Atome
- 6
- Formalladung
- 0
- Komplexität
- 47,9
Experimentelle und physikochemische Eigenschaften
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]
Physikochemische Eigenschaften
- Schmelzpunkt
- 36.29 °C · 36.29°C
- Siedepunkt
- 130 · 130-132 °C (lit.)
- Dichte
- 0.853 g/mL · 0.853 g/mL at 25 °C (lit.)
- Dampfdruck
- 4 hPa · 4hPa at 20℃
- Brechungsindex
- 20 · n20/D 1.433(lit.)
- Flammpunkt
- 97 °F · 97 °F
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- Löslichkeit
- 90 g/l · 90g/l
- pka
- 14.92 · 14.92±0.10(Predicted)
- Aggregatzustand
- Liquid
- Farbe
- Clear colorless to light yellow
- Wichte
- 0.853 · 0.853
- Geruch (Odor)
- sweet fruity
- Biologische Quelle
- synthetic
- Explosionsgrenze
- 3 · 3.0-9.3%(V)
- Wasserlöslichkeit
- 77.9 g/L · 77.9g/L at 20℃
- BRN
- 1071239 · 1071239
- Stabilität
- Stable. Flammable. Incompatible with strong oxidizing agents.
- Major Application
- flavors and fragrances
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3
- InChIKey
- CPJRRXSHAYUTGL-UHFFFAOYSA-N
- SMILES
- CC(=C)CCO
- LogP
- 0.89 at · 0.89 at 25℃
- CAS Datenbank
- 763 · 763-32-6(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · 3-Buten-1-ol, 3-methyl- (763-32-6)
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
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.
Gefahrenhinweise
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%)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG 3
- hs_code
- 29052900
- RTECS-Nr.
- EM9473100
- risk_code
- 10-36/37/38-41-36
- hazard_code
- Xi
- safety_code
- 16-26-36-39-24
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Eye Dam. 1Flam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm
Verwendung und Herstellung
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
Anwendungen
Verwenden3-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.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Nachgelagerte Produkte
Ergänzende Hinweise
DefinitionChEBI: A primary alcohol having the structure of isopentyl alcohol but with a double bond between C-3 and one of the C-4 atoms.
Zugehörige Reaktionen
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