Grundinformationen
- Standard-SMILES
CC(C)CCCC(C)CCO- InChIKey
PRNCMAKCNVRZFX-UHFFFAOYSA-N- Summenformel
- C10H22O
- Durchschnittliche Molmasse
- 158,28 g/mol
- Monoisotopische Masse
- 158,16706532
Überblick
(R)-Dihydrocitronellol is an aliphatic alcohol.
Namen und Bezeichner
- Bevorzugter Name
- 3,7-Dimethyl-1-octanol
- IUPAC
- 3,7-dimethyloctan-1-ol
- Lokaler Name
- 3,7-Dimethyloctan-1-ol
- Englischer Name
- 3,7-Dimethyl-1-octanol
- Summenformel
- C10H22O
- Molmasse
- 158.28
Namen und Synonyme
3,7-Dimethyloctan-1-ol3,7-Dimethyl-1-octanol106-21-8TetrahydrogeraniolDihydrocitronellolGeraniol tetrahydride1-OCTANOL, 3,7-DIMETHYL-Dimethyl octanolGeraniol, perhydro-FEMA No. 2391DTXSID5044360DPY9K1927C
Weitere Namen anzeigen
FEMA 23913,7-dimethyl-octan-1-olPeralgolNSC 18917
NSC-18917DTXCID3024360RefChem:587712203-374-5DimethyloctanolPelargolPerhydrogeraniol2,6-Dimethyl-8-octanol
Datenbank-Bezeichner
- CAS
106-21-8、1117-60-8、1333-49-9、68680-98-8- PubChem CID
- 7792
- DTXSID
DTXSID5044360- ChEMBL
CHEMBL3181881- ChEBI
CHEBI:195928- UNII
- DPY9K1927C
- EC Number
- 203-374-5、215-593-3
- Nikkaji
- J37.634E
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 3,6
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 6
- Schwere Atome
- 11
- Formalladung
- 0
- Komplexität
- 78,9
Experimentelle und physikochemische Eigenschaften
LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]
FragrancesFragrance Ingredient (3,7-Dimethyl-1-octanol) -> IFRA transparency List
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density0.826-0.842
Flavoring AgentsEU Flavoring substances
Solubility
soluble in most fixed oils and propylene glycol; insoluble in glycerol
1 ml in 3 ml 70% alcohol (in ethanol)
Boiling Point213 °C
Refractive Index1.435-1.445
Physical Description
Liquid
colourless liquid with a sweet, rose-like odour
Physikochemische Eigenschaften
- Schmelzpunkt
- -1.53 °C · -1.53°C (estimate)
- Siedepunkt
- 98 · 98-99 °C/9 mmHg (lit.)
- Dichte
- 0.828 g/mL · 0.828 g/mL at 20 °C (lit.)
- Dampfdichte
- 5.4 · 5.4 (vs air)
- Dampfdruck
- 0.01 mm · <0.01 mm Hg ( 20 °C)
- Brechungsindex
- 20 · n20/D 1.436(lit.)
- FEMA
- 2391 · 2391 | 3,7-DIMETHYL-1-OCTANOL
- Flammpunkt
- 203 °F · 203 °F
- storage temp.
- Sealed in dry,Room Temperature
- Löslichkeit
- Insoluble in water, soluble in alcohol and oils.
- Aggregatzustand
- Liquid
- pka
- 15.13 · 15.13±0.10(Predicted)
- Farbe
- Clear colorless
- Geruch (Odor)
- 100 % · at 100.00 %. waxy soapy aldehydic leathery musty citrus green
- Geruchsart
- floral
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 64 mg/L · 64mg/L at 20℃
- JECFA Number
- 272 · 272
- BRN
- 1719638 · 1719638
- Henry's Law Constant
- 3.3 · 3.3×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- Kosmetik-Inhaltsstoffe Funktionen
- FRAGRANCEPERFUMING
- InChI
- 1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
- InChIKey
- PRNCMAKCNVRZFX-UHFFFAOYSA-N
- SMILES
- CC(C)CCCC(C)CCO
- LogP
- 3.9 at · 3.9 at 35℃
- CAS Datenbank
- 106 · 106-21-8(CAS DataBase Reference)
- EPA chemische Informationen
- 1 · 1-Octanol, 3,7-dimethyl- (106-21-8)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
This chemical does not meet GHS hazard criteria for 3.5% (63 of 1818) of reports.
Warning
H315 (96.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P273, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1818 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory Information
Chemical: 1-Octanol, 3,7-dimethyl-
Chemical: 1-Octanol, dimethyl-
Regulation (EC) No 1831/2003 (amended)
1-Octanol, 3,7-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 1-Octanol, 3,7-dimethyl- 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)
Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/11720
Tetrahydrogeraniol: Does not have an individual approval but may be used under an appropriate group standard
Other Safety Information
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesSkin Irrit. 2 (96.5%)
Sicherheitsdaten
- wgk
- 1
- tsca
- TSCA listed
- ridadr
- UN 3082 9 / PGIII
- hs_code
- 29051990
- RTECS-Nr.
- RH0900000
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 23-26-36
- Speicherklasse
- 10 - Combustible liquids
- Hazard Classifications
- Aquatic Chronic 2Eye Irrit. 2Skin Irrit. 2
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsExtracellular
Verwendung und Herstellung
U.S. Production2023: <75,000 lb
Consumer UsesFragrance
Industry UsesOther
Household ProductsInformation on 15 consumer products that contain Dihydrocitronellol in the following categories is provided:
Use Classification
Fragrance Ingredients
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information
All Other Chemical Product and Preparation Manufacturing
1-Octanol, 3,7-dimethyl-: ACTIVE
1-Octanol, dimethyl-: ACTIVE
Anwendungen
Verwenden3,7-Dimethyl-1-octanol was employed as medium supplement in the anaerobic enrichment cultures of Pseudomonas citronellolis.2
Darstellung
synthetischeUsually prepared by hydrogenation of geraniol, citronellol or citronellal.
Vor- und nachgelagerte Produkte
Vorgelagerte Rohstoffe
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