Isocaproaldehyde

HCID 129CAS 1119-16-0
Substructure searchFind similar structures

Basic information

Standard SMILES
CC(C)CCC=O
InChIKey
JGEGJYXHCFUMJF-UHFFFAOYSA-N
Molecular formula
C6H12O
Average molar mass
100.16 g/mol
Monoisotopic mass
100.088815

Names & identifiers

Preferred name
Isocaproaldehyde
IUPAC
4-methylpentanal
English name
4-methylvaleraldehyde
Molecular formula
C6H12O
Molecular weight
100.16

Names & synonyms

4-methylpentanal4-Methylvaleraldehyde1119-16-0isocaproaldehydePentanal, 4-methyl-isohexanal4-Methyl valeraldehydeValeraldehyde, 4-methyl-T0AO9E93RHDTXSID8061509CHEBI:17998RefChem:791684
Show more names
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

Database identifiers

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

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
17.1 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
1
Rotatable bonds
3
Heavy atoms
7

Experimental & physicochemical properties

Physical DescriptionSolid
Kovats Retention Index · 2 items

714

1038；1039

Physicochemical properties

Melting point
-72.5 °C · -72.5°C (estimate)
Boiling point
128 · 128-135℃
Density
0.8079 · 0.8079 (estimate)
refractive index
1.4076 · 1.4076 (estimate)
FLAVIS Number
5.166 · 05.166 | 4-Methylpentanal
solubility
Chloroform (Sparingly), Methanol (Slightly)

Safety & regulation

GHS classification

GHS Classification · 5 items

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.

Hazard information

Regulatory Information · 2 items

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%)

Regulatory information

Regulatory Information · 2 items

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

Safety data

tsca
TSCA listed
Signal word
Danger
Symbol(GHS)
GHS07,GHS02
Hazard statements
H319-H225-H315-H302-H335
Precautionary statements
P210-P233-P240-P241-P242-P243-P280-P303+P361+P353-P370+P378-P403+P235-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Chemistry & industry

Pharmacology

Cellular LocationsMitochondria
Metabolite Pathways · 1 item

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

Uses & manufacturing

General Manufacturing InformationPentanal, 4-methyl-: ACTIVE

Applications

Uses4-methylvaleraldehyde is an intermediate used in the synthesis of Pregabalin (P704800) and related compounds.

Upstream & downstream products

Suppliers50 total

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]

Additional notes

DefinitionChEBI: 4-methylpentanal is an alpha-CH2-containing aldehyde. It has a role as a human metabolite and a mouse metabolite.

Related reactions

12 records
New reaction record

Linked notes

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