4-Methylvaleraldehyd

Isocaproaldehyde

HCID 129CAS 1119-16-0
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Grundinformationen

Standard-SMILES
CC(C)CCC=O
InChIKey
JGEGJYXHCFUMJF-UHFFFAOYSA-N
Summenformel
C6H12O
Durchschnittliche Molmasse
100,16 g/mol
Monoisotopische Masse
100,088815

Namen und Bezeichner

Bevorzugter Name
Isocaproaldehyde
IUPAC
4-methylpentanal
Lokaler Name
4-Methylvaleraldehyd
Englischer Name
4-methylvaleraldehyde
Summenformel
C6H12O
Molmasse
100.16

Namen und Synonyme

4-methylpentanal4-Methylvaleraldehyde1119-16-0isocaproaldehydePentanal, 4-methyl-isohexanal4-Methyl valeraldehydeValeraldehyde, 4-methyl-T0AO9E93RHDTXSID8061509CHEBI:17998RefChem:791684
Weitere Namen anzeigen
Hexanal Impurity 74-Methylvaleraldehyd4-methylpentylaldehydeFenbendazole Impurity 3
DTXCID6033245214-273-04-Methyl-1-pentanal4-Methylpentan-1-oneMFCD008715074-Methylpentanal (up to 75% hydrated form)EINECS 214-273-0BRN 0506059

Datenbank-Bezeichner

CAS
1119-16-0
PubChem CID
129
DTXSID
DTXSID8061509
ChEBI
CHEBI:17998
UNII
T0AO9E93RH
EC Number
214-273-0
Nikkaji
J49.658H

Eigenschaften

Berechnete Struktureigenschaften

XLogP
1,3
Polarare Oberfläche (TPSA)
17,1 Ų
H-Brücken-Donoren
0
H-Brücken-Akzeptoren
1
Frei drehbare Bindungen
3
Schwere Atome
7

Experimentelle und physikochemische Eigenschaften

Physical DescriptionSolid
Kovats Retention Index · 2 Einträge

714

1038；1039

Physikochemische Eigenschaften

Schmelzpunkt
-72.5 °C · -72.5°C (estimate)
Siedepunkt
128 · 128-135℃
Dichte
0.8079 · 0.8079 (estimate)
Brechungsindex
1.4076 · 1.4076 (estimate)
Löslichkeit
Chloroform (Sparingly), Methanol (Slightly)
Aggregatzustand
Oil

Sicherheit und Regulatorisches

GHS-Klassifizierung

GHS Classification · 5 Einträge

Danger

H225 (100%): Highly Flammable liquid and vapor [Danger Flammable liquids]；H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 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 · 2 Einträge

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

Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesFlam. Liq. 2 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Regulatorische Informationen

Regulatory Information · 2 Einträge

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

Pentanal, 4-methyl-: Does not have an individual approval but may be used under an appropriate group standard

Sicherheitsdaten

tsca
TSCA listed

Chemie und Industrie

Pharmakologische Informationen

Cellular LocationsMitochondria
Metabolite Pathways · 1 Eintrag

11-beta-hydroxylase deficiency (CYP11B1)；17-alpha-hydroxylase deficiency (CYP17)；21-hydroxylase deficiency (CYP21)；3-Beta-Hydroxysteroid Dehydrogenase Deficiency；Adrenal Hyperplasia Type 3 or Congenital Adrenal Hyperplasia due to 21-hydroxylase Deficiency；Adrenal Hyperplasia Type 5 or Congenital Adrenal Hyperplasia due to 17 Alpha-hydroxylase Deficiency；Apparent mineralocorticoid excess syndrome；Congenital Lipoid Adrenal Hyperplasia (CLAH) or Lipoid CAH；Corticosterone methyl oxidase I deficiency (CMO I)；Corticosterone methyl oxidase II deficiency - CMO II；Total 11 pathways, visit the HMDB page for details

Verwendung und Herstellung

General Manufacturing InformationPentanal, 4-methyl-: ACTIVE

Anwendungen

Verwenden4-methylvaleraldehyde is an intermediate used in the synthesis of Pregabalin (P704800) and related compounds.

Vor- und nachgelagerte Produkte

Anbieter50 Anbieter

毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
泰州葛林美克医药科技有限公司15366892466
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]

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