isohexanal

pentanal, 4-methyl-

CAS: 1119-16-0 C6 H12 O MW: 100.16084000

Identification

Nameisohexanal
IUPAC4-methylpentanal
CAS Number1119-16-0
EINECS214-273-0
FDA UNIIT0AO9E93RH
Molecular FormulaC6 H12 O
Molecular Weight100.16084000
MDL NumberMFCD00871507
Nikkaji NumberJ49.658H
Beilstein0506059
CoE Number10369

Regulatory

DG SANTE Food Flavourings05.166 4-methylpentanal

Physical Properties

Appearance colorless clear liquid (est)
Assay 95.00 to 100.00
Food Chemicals Codex Listed No
Specific Gravity 0.79900 to 0.80500 @ 25.00 °C.
Pounds per Gallon - (est). 6.648 to 6.698
Refractive Index 1.39900 to 1.41500 @ 20.00 °C.
Boiling Point 117.00 to 118.00 °C. @ 760.00 mm Hg (est)
Vapor Pressure 16.915001 mmHg @ 25.00 °C. (est)
Flash Point 64.00 °F. TCC ( 17.78 °C. )
logP (o/w) 1.777 (est)
Soluble in alcohol
Insoluble in water

No sensory data available

Safety Information

Oral/Parenteral Toxicityoral-rat LD50 5660 ul/kg
Dermal Toxicityskin-rabbit LD50 4460 ul/kg
Inhalation Toxicityinhalation-rat LCLo 16000 ppm/4H

GHS Classification

['GHS Classification in accordance with 29 CFR 1910 (OSHA HCS)', 'GHS Label elements, including precautionary statements']

Safety in Use

Categoryflavoring agents
Recommendation for isohexanal usage levels up tonot for fragrance use.
Maximised Survey-derived Daily Intakes (MSDI-EU)0.0012 (μg/capita/day)
Modified Theoretical Added Maximum Daily Intake (mTAMDI)1000 (μg/person/day)
Threshold of Concern1800 (μg/person/day)
Structure ClassI
Dairy products, excluding products of category 02.0 (01.0)3.00000
Fats and oils, and fat emulsions (type water-in-oil) (02.0)2.00000
Edible ices, including sherbet and sorbet (03.0)3.00000
Processed fruit (04.1)2.00000
Processed vegetables (incl. mushrooms & fungi, roots & tubers, pulses and legumes), and nuts & seeds (04.2)-
Confectionery (05.0)4.00000
Chewing gum (05.3)-
Cereals and cereal products, incl. flours & starches from roots & tubers, pulses & legumes, excluding bakery (06.0)2.00000
Bakery wares (07.0)5.00000
Meat and meat products, including poultry and game (08.0)2.00000
Fish and fish products, including molluscs, crustaceans and echinoderms (MCE) (09.0)2.00000
Eggs and egg products (10.0)-
Sweeteners, including honey (11.0)-
Salts, spices, soups, sauces, salads, protein products, etc. (12.0)2.00000
Foodstuffs intended for particular nutritional uses (13.0)3.00000
Non-alcoholic ("soft") beverages, excl. dairy products (14.1)-
Alcoholic beverages, incl. alcohol-free and low-alcoholic counterparts (14.2)4.00000
Ready-to-eat savouries (15.0)5.00000
Composite foods (e.g. casseroles, meat pies, mincemeat) - foods that could not be placed in categories 01.0 - 15.0 (16.0)2.00000

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Exchange of knowledge

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Potential Uses

None Found

Natural Occurrence

cheese PMC

Synonyms

iso caproaldehyde 4- methyl pentanal 4- methyl valeraldehyde 4- methylpentaldehyde 4- methylpentanal 4- methylvaleraldehyde pentanal, 4-methyl- valeraldehyde, 4-methyl- PubMed: Rat aldose reductase-like protein (AKR1B14) efficiently reduces the lipid peroxidation product 4-oxo-2-nonenal. PubMed: Crystallization and preliminary X-ray analysis of a rat aldose reductase-like protein (AKR1B14). PubMed: AKR1B7 (mouse vas deferens protein) is dispensable for mouse development and reproductive success. PubMed: Activation of the glucocorticoid receptor or liver X receptors interferes with growth hormone-induced akr1b7 gene expression in rat hepatocytes. PubMed: Decreased expression of cyclic adenosine monophosphate-regulated aldose reductase (AKR1B1) is associated with malignancy in human sporadic adrenocortical tumors. PubMed: Adrenocorticotropin/3',5'-cyclic AMP-mediated transcription of the scavenger akr1-b7 gene in adrenocortical cells is dependent on three functionally distinct steroidogenic factor-1-responsive elements. PubMed: Hormonal and developmental regulation of the mouse aldose reductase-like gene akr1b7 expression in Leydig cells. PubMed: Steroidogenic factor-1 controls the aldose reductase akr1b7 gene promoter in transgenic mice through an atypical binding site. PubMed: Role of three SF-1 binding sites in the expression of the mvdp/akr1-b7 isocaproaldehyde reductase in Y1 cells. PubMed: Physiological functions and hormonal regulation of mouse vas deferens protein (AKR1B7) in steroidogenic tissues. PubMed: Adrenal tumorigenesis targeted by the corticotropin-regulated promoter of the aldo-keto reductase AKR1B7 gene in transgenic mice. PubMed: SF-1 (steroidogenic factor-1), C/EBPbeta (CCAAT/enhancer binding protein), and ubiquitous transcription factors NF1 (nuclear factor 1) and Sp1 (selective promoter factor 1) are required for regulation of the mouse aldose reductase-like gene (AKR1B7) expression in adrenocortical cells. PubMed: Product of side-chain cleavage of cholesterol, isocaproaldehyde, is an endogenous specific substrate of mouse vas deferens protein, an aldose reductase-like protein in adrenocortical cells. PubMed: Aldose reductase is a major reductase for isocaproaldehyde, a product of side-chain cleavage of cholesterol, in human and animal adrenal glands. PubMed: Steric course of the rhodium-catalyzed decarbonylation of chiral 4-methyl-[1-3H,2-2H1]pentanal. PubMed: New assays for the enzymatic conversion of cholesterol to pregnenolone. PubMed: The final step of side-chain cleavage of cholesterol by adrenocortical cytochrome P-450(scc) studied with [22(-18)O]20,22-dihydroxycholesterols, [18O]isocaproaldehyde, [18O]water and atmospheric [18O]oxygen. PubMed: Implication of ligand modified spectra of cytochrome P-450 associated with pregnenolone synthesis in mitochondria from corpus luteum. PubMed: Formation of isocaproaldehyde in the enzymatic cleavage of cholesterol side chain by adrenal extract.