(±)-Octan-3-ol
3-Octanol
Grundinformationen
- CAS
20296-29-1- Standard-SMILES
CCCCCC(O)CC- InChIKey
NMRPBPVERJPACX-UHFFFAOYSA-N- Summenformel
- C8H18O
- Durchschnittliche Molmasse
- 130,23 g/mol
- Monoisotopische Masse
- 130,1357652
Überblick
Octan-3-ol is a secondary alcohol that is octane substituted by a hydroxy group at position 3. It has a role as a pheromone, a flavouring agent, a plant metabolite and a human metabolite. It is a secondary alcohol and an octanol.
Namen und Bezeichner
- Bevorzugter Name
- 3-Octanol
- IUPAC
- octan-3-ol
- Lokaler Name
- (±)-Octan-3-ol
- Englischer Name
- 3-Octanol
- Summenformel
- C8H18O
- Molmasse
- 130.23
Namen und Synonyme
3-OCTANOLOctan-3-ol589-98-01-EthylhexanolEthylamylcarbinolAmyl ethyl carbinolAmylethylcarbinolEthyl-n-amylcarbinolOctanol-3Ethyl amyl carbinolD-n-Octanol20296-29-1
Weitere Namen anzeigen
FEMA 3581OCTANOL,3-3-OCTANOL 99%3-HYDROXYOCTANE3-OCTYL ALCOHOL(+/-)-3-OCTANOLN-AMYLETHYLCARBINOL
dl-3-Octanoln-Octan-3-ol3-Octanol (natural)Ethylhexyl alcoholFEMA No. 3581(1)-Octan-3-olEINECS 209-667-4EINECS 243-713-4
Datenbank-Bezeichner
- CAS
20296-29-1、22658-92-0、29063-28-3、589-98-0- PubChem CID
- 11527
- DTXSID
DTXSID10862252- ChEMBL
CHEMBL487998- ChEBI
CHEBI:80945- UNII
- 73DZ0U3U1E
- EC Number
- 209-667-4、243-713-4
- Nikkaji
- J43.433G
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,8
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 5
- Schwere Atome
- 9
- Formalladung
- 0
- Komplexität
- 52,5
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3-Octanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.817-0.824
Flavoring AgentsEU Flavoring substances
Solubility
soluble in alcohol, ether; insoluble in water
(in ethanol)
Boiling Point
173.00 to 175.00 °C. @ 760.00 mm Hg
174 °C
Melting Point-45.00 °C. @ 760.00 mm Hg
Refractive Index1.425-1.429
Physical Descriptioncolourless liquid with a strong, oily-nutty, herbaceous odour
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
This chemical does not meet GHS hazard criteria for 5.9% (98 of 1653) of reports.
Warning
H315 (93.7%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 1653 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
This chemical does not meet GHS hazard criteria for 96.6% (28 of 29) of all reports.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Octanol
Regulation (EC) No 1831/2003 (amended)
Status: Cease Manufacture Update: 13-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22691
3-Octanol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and Categories
Not Classified
Skin Irrit. 2 (93.7%)
Sicherheitsdaten
- wgk
- 2
- RTECS-Nr.
- RH0855000
- risk_code
- 36/37/38
- Toxizität
- rabbit,LD50,skin,> 5gm/kg (5000mg/kg),Food and Cosmetics Toxicology. Vol. 17, Pg. 881, 1979.
- hazard_code
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
General Manufacturing Information3-Octanol: ACTIVE
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
Zugehörige Reaktionen
13
Notizen zur Verbindung
Wird geladen…