3,5,5-三甲基己醛

Description

3,5,5-trimethylhexanal is identified by CAS 5435-64-3, molecular formula C9H18O and molecular weight 142.14 g/mol. UNII U62H30BXPJ; ChEBI 179602; InChIKey WTPYRCJDOZVZON-UHFFFAOYSA-N. Boiling Point: 173 °C; Boiling Point: 67.00 to 68.00 °C. @ 2.50 mm Hg; Boiling Point: 67 °C (2.5 mm Hg).

Identification

CAS Registry Number	5435-64-3
PubChem CID	21574
Molecular formula	C9H18O
Molecular weight	142.14 g/mol
IUPAC name	3,5,5-trimethylhexanal
InChIKey	WTPYRCJDOZVZON-UHFFFAOYSA-N
UNII (FDA)	U62H30BXPJ
ChEBI ID	CHEBI:179602
FEMA number	3524
JECFA number	269

Computed Descriptors

Molecular Weight	142.24
XLogP3	2.7
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	4
Exact Mass	142.135765193
Monoisotopic Mass	142.135765193
Topological Polar Surface Area	17.1
Heavy Atom Count	10
Formal Charge	0

Physical & Chemical Properties

Boiling Point	173 °C
Boiling Point	67.00 to 68.00 °C. @ 2.50 mm Hg
Boiling Point	67 °C (2.5 mm Hg)
Melting Point	less than -60 °C
Melting Point	< -60 °C
Flash Point	116 °F; 47 °C; closed cup
Density	0.820 g/cu cm at 20 °C
Density	0.817-0.823
Surface Tension	25.5 millinewton/m at 20 °C
Refractive Index	1.419-1.424

Physical description & handling notes

• Liquid
• colourless to pale yellow liquid
• Water solubility = 0.01% at 20 °C
• very slightly
• (in ethanol)
• 0.08 mm Hg at 25 °C (extrapolated)

Regulatory Status

Regulatory & Food Contact	EU Flavoring substances FDA Substance added to food: FLAVORING AGENT OR ADJUVANT Flavoring Agents FLAVOURING_AGENT: Flavouring Agent Green No safety concern at current levels of intake when used as a flavouring agent

GHS Hazard Classification

Reported hazard statements	H226 (100%), H315, H317 (88.2%), H402, H412, H320

Documented Uses

• Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994)
• Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#7314]
• Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes
• Flavoring Agents -> JECFA Flavorings Index
• Isononanal, prepared on an industrial scale by hydroformylation of commercial diisobutylene, is an isomeric mixture containing about 95% 3,5,5-trimethylhexanal.
• Synthesis: From diisobutylene via the oxo reaction.

Synonyms

3,5,5-Trimethylhexanal; 5435-64-3; Isononylaldehyde; tert-Butylisopentanal; HEXANAL, 3,5,5-TRIMETHYL-; 3,5,5-Trimethylcapronaldehyde; FEMA No. 3524; green hexanal; Hexanal, 3,5,5-trimethl-; 3,5,5-Trimethyl hexanal; U62H30BXPJ; EINECS 226-603-0; NSC 21482; DTXSID6047107; BRN 1740882; HSDB 7626

Frequently Asked Questions

What are the CAS number and molecular formula of 3,5,5-trimethylhexanal?

CAS 5435-64-3; molecular formula C9H18O; molecular weight 142.14 g/mol.

What other names is 3,5,5-trimethylhexanal known by?

3,5,5-Trimethylhexanal, 5435-64-3, Isononylaldehyde, tert-Butylisopentanal, HEXANAL, 3,5,5-TRIMETHYL-, 3,5,5-Trimethylcapronaldehyde.

What is the regulatory status of 3,5,5-trimethylhexanal?

Documented regulatory listings: EU Flavoring substances; FDA Substance added to food: FLAVORING AGENT OR ADJUVANT; Flavoring Agents.

Is 3,5,5-trimethylhexanal classified as hazardous?

Hazard statements reported: H226, H315, H317, H402, H412.

What are the key physical properties of 3,5,5-trimethylhexanal?

Boiling Point: 173 °C; Boiling Point: 67.00 to 68.00 °C. @ 2.50 mm Hg; Boiling Point: 67 °C (2.5 mm Hg); Melting Point: less than -60 °C.

Facts on this page are taken from PubChem (US National Library of Medicine) and Wikidata. Grade-specific data — assay, moisture, particle size, packaging, shelf life — is issued per batch on the COA and is not published here.