3-Methyl-1-pentanol (HCID 11508)

Namen und Bezeichner

Bevorzugter Name: 3-Methyl-1-pentanol
IUPAC: 3-methylpentan-1-ol
Lokaler Name: 3-Methylpentan-1-ol
Englischer Name: 3-Methyl-1-pentanol
Summenformel: C6H14O
Molmasse: 102.17

Namen und Synonyme

3-METHYL-1-PENTANOL3-Methylpentan-1-ol589-35-53-Methylpentanol2-Ethyl-4-butanol1-Pentanol, 3-methyl-3-Ethyl-1-butanolFEMA No. 3762N8W93SI0FSNSC-9466CHEBI:87381DTXSID20862248

Weitere Namen anzeigen

FEMA 37623-methyl-1-pentano3-METHYL PENTANOL3-methyl pentan-1-ol

RefChem:94705DTXCID50811042209-644-9MFCD000029373-Methyl-pentan-1-ol(+/-)-3-methyl-1-pentanol20281-83-8UNII-N8W93SI0FS

Datenbank-Bezeichner

CAS: 20281-83-8、589-35-5
PubChem CID: 11508
DTXSID: DTXSID20862248
ChEBI: CHEBI:87381
UNII: N8W93SI0FS
EC Number: 209-644-9
Nikkaji: J94.876D

Eigenschaften

Berechnete Struktureigenschaften

XLogP: 1,8
Polarare Oberfläche (TPSA): 20,2 Å²
H-Brücken-Donoren: 1
H-Brücken-Akzeptoren: 1
Frei drehbare Bindungen: 3
Schwere Atome: 7
Formalladung: 0
Komplexität: 35

Experimentelle und physikochemische Eigenschaften

Density0.823

Solubility(in ethanol)

Boiling Point · 2 Einträge

151.00 to 152.00 °C. @ 760.00 mm Hg

151-152 °C

Refractive Index1.418

Physical Descriptioncolourless liquid with a pungent wine-like, cocoa odour

Kovats Retention Index · 3 Einträge

826；854.4；855.2；852；829；825；852；829；829；852；825

843；807；818；833；833；850；829；858；850；854.5；812；848

1325；1331；1334；1313；1313；1328；1314；1323；1313；1341；1344；1344；1334；1334；1320；1343；1353；1330；1322；1332

Physikochemische Eigenschaften

Schmelzpunkt: -48.42 °C · -48.42°C (estimate)
Siedepunkt: 151 · 151-152 °C (lit.)
Dichte: 0.823 g/mL · 0.823 g/mL at 25 °C (lit.)
Dampfdichte: 1 · >1 (vs air)
Brechungsindex: 20 · n20/D 1.418(lit.)
FEMA: 3762 · 3762 | 3-METHYL-1-PENTANOL
Flammpunkt: 138 °F · 138 °F
storage temp.: Sealed in dry,Room Temperature
pka: 15.21 · 15.21±0.10(Predicted)
Aggregatzustand: Liquid
Farbe: Clear colorless
Wichte: 0.823 · 0.823
Geruch (Odor): 100 % · at 100.00 %. fusel cognac wine cocoa green fruity
Geruchsart: fermented
Biologische Quelle: synthetic
Wasserlöslichkeit: 4.282 g/L · 4.282g/L(25 ºC)
JECFA Number: 263 · 263
BRN: 1718979 · 1718979
Henry's Law Constant: 7.5 · 7.5×10-1 mol/(m3Pa) at 25℃, Brockbank (2013)
Kosmetik-Inhaltsstoffe Funktionen: PERFUMING
InChI: 1S/C6H14O/c1-3-6(2)4-5-7/h6-7H,3-5H2,1-2H3
InChIKey: IWTBVKIGCDZRPL-UHFFFAOYSA-N
SMILES: CCC(C)CCO
LogP: 1.75 · 1.75
CAS Datenbank: 589 · 589-35-5(CAS DataBase Reference)
EPA chemische Informationen: 3 · 3-Methyl-1-pentanol (589-35-5)

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 6 Einträge

This chemical does not meet GHS hazard criteria for 9.2% (135 of 1467) of reports.

Warning

H226 (90.8%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1467 reports by companies from 8 notifications to the ECHA C&L Inventory.；Reported as not meeting GHS hazard criteria per 135 of 1467 reports by companies.；There are 7 notifications provided by 1332 of 1467 reports by companies with hazard statement code(s).；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 · 2 Einträge

Chemical: 1-Pentanol, 3-methyl-

1-Pentanol, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Other Safety InformationIMAP assessments - 1-Pentanol, 3-methyl-: Human health tier I assessment；Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment

Hazard Classes and CategoriesFlam. Liq. 3 (90.8%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

Chemical: 1-Pentanol, 3-methyl-

1-Pentanol, 3-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.

Sicherheitsdaten

wgk: 2
tsca: TSCA listed
ridadr: UN 1987 3/PG 3
hs_code: 29051990
risk_code: 10-36/37/38
hazard_code: Xi
safety_code: 26-36
hazard_class: 3
packing_group: III
Speicherklasse: 3 - Flammable liquids
Hazard Classifications: Eye Irrit. 2Flam. Liq. 3Skin Irrit. 2STOT SE 3

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsCytoplasm；Extracellular

Verwendung und Herstellung

Use Classification · 3 Einträge

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

General Manufacturing Information1-Pentanol, 3-methyl-: ACTIVE

Anwendungen · 2 Einträge

Beschreibung3-Methyl-l-pentanol has a fruity, green, slightly pungent odor.

OccurrenceReported found in apple, apple juice, cheese, lamb, cognac, rum, cider, sherry, fruit brandies, whiskey, grape wines, strawberries, tomatoes, baked potatoes, starfruit, plum brandy, mango, prickly pear, Bourbon vanilla, lamb’s lettuce and Roman chamomile oil