Nonan-3-ol

3-Nonanol

HCID 12216CAS 624-51-1

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Grundinformationen

Standard-SMILES: CCCCCCC(O)CC
InChIKey: GYSCXPVAKHVAAY-UHFFFAOYSA-N
Summenformel: C9H20O
Durchschnittliche Molmasse: 144,25 g/mol
Monoisotopische Masse: 144,15141526

Überblick

Nonan-3-ol is a secondary alcohol that is nonane substituted by a hydroxy group at position 3. It has a role as a rat metabolite. It is a nonanol and a secondary alcohol.

Namen und Bezeichner

Bevorzugter Name: 3-Nonanol
IUPAC: nonan-3-ol
Lokaler Name: Nonan-3-ol
Englischer Name: 3-NONANOL
Summenformel: C9H20O
Molmasse: 144.25

Namen und Synonyme

3-NONANOL624-51-1HexylethylcarbinolEthylhexylcarbinolEthyl hexyl carbinolNONANOL-3EINECS 210-850-6UNII-047779Z489DL-NONAN-3-OLAI3-37211DTXSID50862317047779Z489

Weitere Namen anzeigen

DL-3-NONANOL3-Nonanol>3-Nonanol,98%3-NONYL ALCOHOL3-HydroxynonaneN-HEXYLETHYLCARBINOLETHYL HEXYL CARBINEL

RefChem:95068(+-)-3-NONANOLDTXCID908111023-NONANOL, (+-)-210-850-6GYSCXPVAKHVAAY-UHFFFAOYSA-Nnonan-3-olMFCD00014411

Datenbank-Bezeichner

CAS: 624-51-1
PubChem CID: 12216
DTXSID: DTXSID50862317
ChEMBL: CHEMBL487999
ChEBI: CHEBI:165508
UNII: 047779Z489
EC Number: 210-850-6
Nikkaji: J96.507C

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 3,3
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 6
Schwere Atome: 10
Formalladung: 0
Komplexität: 61,7

Experimentelle und physikochemische Eigenschaften

LipidsFatty Acyls [FA] -> Fatty alcohols [FA05]

Flavoring AgentsEU Flavoring substances

Solubility0.315 mg/mL at 25 °C

Boiling Point195.00 °C. @ 760.00 mm Hg

Physikochemische Eigenschaften

Schmelzpunkt: 22 °C · 22°C
Siedepunkt: 192 · 192-194 °C(lit.)
Dichte: 0.824 g/mL · 0.824 g/mL at 20 °C(lit.)
Brechungsindex: 20 · n20/D 1.431
Flammpunkt: 79 °C · 79°C
storage temp.: 30 °C · Store below +30°C.
Löslichkeit: Very slightly soluble in water, soluble in alcohol and oils.
pka: 15.44 · 15.44±0.20(Predicted)
Geruch (Odor): Herbaceous, mildly spicy-earthy, but overall sweet and oily odor
Geruchsart: herbal
Wasserlöslichkeit: 288.4 mg/L · 288.4mg/L(temperature not stated)
BRN: 1719453 · 1719453
Henry's Law Constant: 5.2 · 5.2×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C9H20O/c1-3-5-6-7-8-9(10)4-2/h9-10H,3-8H2,1-2H3
InChIKey: GYSCXPVAKHVAAY-UHFFFAOYSA-N
SMILES: OC(CCCCCC)CC
LogP: 3.23 · 3.230 (est)
CAS Datenbank: 624 · 624-51-1(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Nonanol (624-51-1)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 3 Einträge

This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.

Not Classified

Aggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory.

Gefahrenhinweise

Regulatory Information · 3 Einträge

Chemical: 3-Nonanol

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

3-Nonanol: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - 3-Nonanol: Human health tier I assessment

Hazard Classes and CategoriesNot Classified

Sicherheitsdaten

wgk: 3
tsca: TSCA listed
ridadr: UN 3082 9/PG 3
hs_code: 2905 19 00
risk_code: 51/53
hazard_code: N
safety_code: 61
Speicherklasse: 10 - Combustible liquids

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsExtracellular

Verwendung und Herstellung

General Manufacturing Information3-Nonanol: ACTIVE

Anwendungen · 1 Eintrag

Verwenden3-nonanol has been used in perfume compositions mainly because it was inexpensive, derived from a large-scale manufactured industrial chemical, but it has also served as intermediate in the manufacture of a number of new perfume chemicals, including the hydroxylated alcohols for Lavender and Jasmin type odors.As long as this material is available at a very low cost, it can probably find use in low-cost detergent perfumes, etc. as supporting note for fresh-herbaceous fragrances, for odor power and in fantasy fragrances.