3-Heptanol
Grundinformationen
- CAS
40617-58-1- Standard-SMILES
CCCCC(O)CC- InChIKey
RZKSECIXORKHQS-UHFFFAOYSA-N- Summenformel
- C7H16O
- Durchschnittliche Molmasse
- 116,2 g/mol
- Monoisotopische Masse
- 116,12011513
Namen und Bezeichner
- Bevorzugter Name
- 3-Heptanol
- IUPAC
- heptan-3-ol
- Lokaler Name
- 3-Heptanol
- Englischer Name
- 3-HEPTANOL
- Summenformel
- C7H16O
- Molmasse
- 116.2
Namen und Synonyme
heptan-3-ol3-HEPTANOL589-82-23-HydroxyheptaneButyl ethyl carbinolEthyl butyl carbinol1-Ethyl-1-pentanolFEMA No. 3547DL-3-HeptanolNSC 2586EINECS 209-661-112YBT48HMK
Weitere Namen anzeigen
FEMA 3547ALCOHOL C7Heptanol-33-Heptyloln-Heptan-3-ol3-Heptanol>(¨¤)-3-Heptan
BRN 1719067AI3-21994NSC-25863-HEPTANOL [FHFI]DTXSID508622514-01-00-01741 (Beilstein Handbook Reference)3HydroxyheptanenButyl ethyl carbinol
Datenbank-Bezeichner
- CAS
40617-58-1、589-82-2- PubChem CID
- 11520
- DTXSID
DTXSID50862251- ChEMBL
CHEMBL452729- ChEBI
CHEBI:179170- UNII
- 12YBT48HMK
- EC Number
- 209-661-1
- Nikkaji
- J54.004H
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 2,2
- Polarare Oberfläche (TPSA)
- 20,2 Ų
- H-Brücken-Donoren
- 1
- H-Brücken-Akzeptoren
- 1
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 8
- Formalladung
- 0
- Komplexität
- 43
Experimentelle und physikochemische Eigenschaften
Density0.815-0.821
Solubility
insoluble in water; soluble in alcohol
(in ethanol)
Boiling Point66 °C (20 mm Hg)
Vapor Pressure0.74 [mmHg]
Refractive Index1.42
Physical Description
Colorless liquid; [Alfa Aesar MSDS]
colourless oily liquid with a powerful, herbaceous odour
Kovats Retention Index
884；877.9；883.8；882；882；885；885；886；886；886；886；881；883.4；877；877；876
892.1；861；876；909.9；877；877
1306；1280；1284；1286；1312；1290；1282；1290；1292
Physikochemische Eigenschaften
- Schmelzpunkt
- -70 °C · -70°C
- Siedepunkt
- 66 °C/20 · 66 °C/20 mmHg (lit.)
- Dichte
- 0.821 g/mL · 0.821 g/mL at 20 °C 0.818 g/mL at 25 °C (lit.)
- Brechungsindex
- 20 · n20/D 1.421(lit.)
- FEMA
- 3547 · 3547 | 3-HEPTANOL
- Flammpunkt
- 130 °F · 130 °F
- storage temp.
- 2 · 2-8°C
- Löslichkeit
- Chloroform, Methanol (Sparingly)
- pka
- 15.31 · 15.31±0.20(Predicted)
- Farbe
- Colorless to Almost colorless
- Geruch (Odor)
- 1 % · at 1.00 % in dipropylene glycol. powerful herbal
- Geruchsart
- herbal
- Biologische Quelle
- synthetic
- Wasserlöslichkeit
- 3.984 g/L · 3.984g/L(25 ºC)
- JECFA Number
- 286 · 286
- BRN
- 1719067 · 1719067
- Henry's Law Constant
- 3.2 · 3.2×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 6.86 · 6.8600000000000003
- Kosmetik-Inhaltsstoffe Funktionen
- PERFUMING
- InChI
- 1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3
- InChIKey
- RZKSECIXORKHQS-UHFFFAOYSA-N
- SMILES
- CCCCC(O)CC
- LogP
- 2.29 · 2.29
- CAS Datenbank
- 589 · 589-82-2(CAS DataBase Reference)
- EPA chemische Informationen
- 3 · 3-Heptanol (589-82-2)
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H226 (> 99.9%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P210, P233, P240, P241, P242, P243, P264, P270, P280, P301+P317, P303+P361+P353, P330, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1694 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Gefahrenhinweise
Regulatory Information
Chemical: 3-Heptanol
3-Heptanol: 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
Hazards Summary
Causes ataxia, irritability, and dyspnea in dermal lethal-dose studies of rabbits and oral lethal-dose studies of mice and rats; Causes other changes to organs (kidney, lungs, and liver) and optic nerve neuropathy in repeated-dose inhalation studies (species not specified); [RTECS] Safe when used as a flavoring agent in food; [JECFA] A skin and strong eye irritant; [Alfa Aesar MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (> 99.9%)；Acute Tox. 4 (100%)
Toxikologische Informationen
Adverse EffectsNeurotoxin - Acute solvent syndrome
Regulatorische Informationen
Regulatory Information
Chemical: 3-Heptanol
3-Heptanol: Does not have an individual approval but may be used under an appropriate group standard
Sicherheitsdaten
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- UN 1987 3/PG 3
- hs_code
- 2905.19.9090
- RTECS-Nr.
- MJ3150000
- risk_code
- 22
- Toxizität
- The acute oral LD50 was reported as 4.3 g/kg and 6 g/kg in mice and as 3.25 g/kg in rats . The acute dermal LD50 in rabbits was reported as > 5 g/kg . The acute inhalation LC 50 in mice was reported as 6.6 mg/litre
- hazard_code
- Xn
- safety_code
- 23-24/25
- hazard_class
- 3
- packing_group
- III
- Speicherklasse
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 OralFlam. Liq. 3
Chemie und Industrie
Pharmakologische Informationen
Cellular LocationsCytoplasm；Extracellular
Verwendung und Herstellung
UsesUsed as flavoring agent or adjuvant; [FDA]
Use Classification
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
Flavoring Agents -> JECFA Flavorings Index
Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
General Manufacturing Information3-Heptanol: ACTIVE
Anwendungen
Beschreibung3-Heptanol has a powerful, herbaceous odor and a pungent, slightly bitter taste. May be prepared through catalytic hydrogenation of ethyl-n-butyl ketone.
OccurrenceReported found in banana, papaya, French fried potato, peppermint oil, butter, fried or grilled beef, cognac, coffee, peated malt and rooibus tea (Aspalathius linearis)
Verwenden3-Heptanol can be used:As a solvent to form microenvironments around single-walled carbon nanotubes.To prepare substituted pyrimidine derivatives as C1 domain-targeted isophthalate analogs to study their binding affinities towards PKCαisoform.As a building block to synthesize 4-(3-adamantan-1-yl-ureido)-butyric acid and cyclohexanecarboxylic acid derivatives as sEH inhibitors.
Darstellung
synthetischeBy catalytic hydrogenation of ethyl-n-butyl ketone.
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