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Synthetic aroma chemicals

3,5,5-Trimethylhexanal

Also known as Isononylaldehyde, tert-Butylisopentanal, Hexanal, 3,5,5-trimethyl-

CAS 5435-64-3Formula C9H18OMolar mass 142.24 g/molEC 226-603-0
GHS signal word: Warning. Pictograms: Flammable, Harmful or irritant 2 suppliers listed
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3,5,5-Trimethylhexanal chemical structure, C9H18O, CAS 5435-64-3
2D chemical structure

Key facts

What buyers check first

All properties
Physical form
Liquid
Melting point
<-60
Boiling point
173 °C
Density
0.820 g/cm³ at 20 °C
Flash point
47 °C
HS code
291219
Category
Synthetic aroma chemicals
Illustrative photo, 200 litre steel drums of liquid in a chemical plant
Typical packagingIllustrative packaging image, not the actual product

What is 3,5,5-Trimethylhexanal?

Plain description, key identifiers and synonyms

3,5,5-Trimethylhexanal is a saturated fatty aldehyde.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
3,5,5-trimethylhexanal
CAS number
5435-64-3 CAS number cross-checked
EC number
226-603-0
Molecular formula
C9H18O
UNII
U62H30BXPJ
MDL number
MFCD00010441
INCI name
TRIMETHYLHEXANAL
InChIKey
WTPYRCJDOZVZON-UHFFFAOYSA-N
InChI
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
SMILES (canonical and isomeric)
CC(CC=O)CC(C)(C)C

Synonyms

  • Isononylaldehyde
  • tert-Butylisopentanal
  • Hexanal, 3,5,5-trimethyl-
  • 3,5,5-Trimethylcapronaldehyde
  • green hexanal
  • Hexanal, 3,5,5-trimethl-
  • 3,5,5-Trimethyl hexanal
  • 4-01-00-03362 (Beilstein Handbook Reference)
  • (+-)-3,5,5-Trimethylhexanal
  • 3,5,5-Trimethylhexanal, (+-)-
  • Isonylaldehyde
  • 3,5,5-Trimethyl n-hexanal
  • 3,5-Trimethylhexanal
  • 3.5,5-trimethylhexanal
  • Hexanal,5,5-trimethyl-
  • 3,5,5,-trimethylhexanal
  • 3,5,5-Trimethl-Hexanal
  • 3,5,5-trimethyl-hexanal
  • 3,5,5-Trimethylhexanaldehyde
  • 3,5,5-Trimethylhexanal, 95%
  • 3,5,5-Trimethylhexanal, >=97%, FG
  • (+/-)-3,5,5-Trimethylhexanal
  • 3,5,5-Trimethylhexanal, (+/-)-

Physical and chemical properties

Measured values and descriptors computed from the structure

Physical and chemical properties

Measured values, check the supplier specification for your grade

Physical form
Liquidexp.
Melting point
<-60exp.
Boiling point
173 °Cexp.
Density
0.820 g/cm³ at 20 °Cexp.
Flash point
47 °Cexp.
Solubility
0.01% at 20 °Cexp.
Vapour pressure
0.08 mm Hg at 25 °C (extrapolated)exp.

Values vary by grade. Ask suppliers for the COA or TDS of the batch you buy.

Computed descriptors

Calculated from the structure, useful for screening and formulation

Molecular weight
142.24 g/molcalc.
Exact mass
142.1358 Dacalc.
LogP (octanol/water)
2.65calc.
Topological polar surface area
17.07 Ųcalc.
Hydrogen bond donors
0calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
3calc.
Heavy atoms
10calc.
Rings
0calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.89calc.
Formal charge
0calc.
Stereocentres
1calc.
Lipinski rule of five
Passes (0 violations)calc.

Calculated for screening. Confirm critical figures with the supplier.

Safety and hazards

GHS classification summary, not a safety data sheet

GHS signal word
Warning
GHS02: Flammable
Flammable
GHS07: Harmful or irritant
Harmful or irritant

Hazard statements

  • H226Flammable liquid and vapour.
  • H315Causes skin irritation.
  • H317May cause an allergic skin reaction.
Precautionary statements (19)
  • P210Keep away from heat, hot surfaces, sparks, open flames and other ignition sources. No smoking.
  • P233Keep container tightly closed.
  • P240Ground and bond container and receiving equipment.
  • P241Use explosion-proof electrical, ventilating and lighting equipment.
  • P242Use non-sparking tools.
  • P243Take action to prevent static discharges.
  • P261Avoid breathing dust, fume, gas, mist, vapours or spray.
  • P264Wash skin thoroughly after handling.
  • P272Contaminated work clothing should not be allowed out of the workplace.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P302 + P352If on skin: Wash with plenty of water.
  • P303 + P361 + P353If on skin (or hair): Take off immediately all contaminated clothing. Rinse skin with water or shower.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P332 + P317If skin irritation occurs: Get medical help.
  • P333 + P317If skin irritation or rash occurs: Get medical help.
  • P362 + P364Take off contaminated clothing. And wash it before reuse.
  • P370 + P378In case of fire: Use appropriate media to extinguish.
  • P403 + P235Store in a well-ventilated place. Keep cool.
  • P501Dispose of contents and container in accordance with local regulations.

GHS classification summary, not a safety data sheet (SDS). Classifications can differ by supplier, grade and concentration. Always check the supplier's SDS.

Full safety data and first aid

3,5,5-Trimethylhexanal suppliers

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All 2 suppliers

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Where suppliers are based

2 suppliers in 1 country

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3,5,5-Trimethylhexanal price

Indicative price range per kg from live supplier offers

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Uses and applications

What the substance is used for, by industry and function

Intermediates, odor agents ...

Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994)

Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#7314].

Industrial uses: Intermediate.

Consumer uses: Fragrance.

Cosmetic ingredient, INCI name TRIMETHYLHEXANAL(perfuming)

Functional uses

  • Flavouring and nutrient
  • Fragrance

Cosmetic functions

  • Perfuming

How it is made

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.

Regulatory status

Inventories, regulations and trade controls that list this substance

Health and food

  • EU cosmetic ingredient inventory

United States

  • TSCA inventory (USA)
    Status: Active in US commerce

HS code and trade data

Customs classification and reported world trade statistics

Global trade

World import and export statistics for the HS code 3,5,5-Trimethylhexanal is traded under.

HS 2912.19Indicative HS code

Acyclic aldehydes without other oxygen function, other

World exports in 2024
$679M
+4.8% vs 2023, imports $743M
2019 to 2024
Top exporters
  1. Germany22.0%
  2. China21.2%
  3. United States18.5%
Top importers
  1. United States13.1%
  2. Germany9.6%
  3. Belgium8.2%
Reported customs values in USD, not prices.Full trade data

The HS code shown for 3,5,5-Trimethylhexanal is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about 3,5,5-Trimethylhexanal, based on the data on this page

What is 3,5,5-Trimethylhexanal?

3,5,5-Trimethylhexanal is a saturated fatty aldehyde.

What is the CAS number of 3,5,5-Trimethylhexanal?

The CAS registry number of 3,5,5-Trimethylhexanal is 5435-64-3.

What is the molecular formula and weight of 3,5,5-Trimethylhexanal?

The molecular formula of 3,5,5-Trimethylhexanal is C9H18O and its molar mass is 142.24 g/mol.

What is 3,5,5-Trimethylhexanal used for?

Intermediates, odor agents ... Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) Table: Reported uses (ppm): (Flavor and Extract Manufacturers' Association, 1994) [Table#7314]. Industrial uses: Intermediate. Consumer uses: Fragrance.

Is 3,5,5-Trimethylhexanal hazardous?

3,5,5-Trimethylhexanal carries the GHS signal word "Warning". Main hazards: flammable liquid and vapour, causes skin irritation, may cause an allergic skin reaction. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of 3,5,5-Trimethylhexanal?

3,5,5-Trimethylhexanal is usually classified under HS code 291219 (Acyclic aldehydes without other oxygen function, other). This is indicative, confirm it with your customs broker before shipping.

Where can I buy 3,5,5-Trimethylhexanal?

CompoundList lists 2 suppliers of 3,5,5-Trimethylhexanal in United States. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of 3,5,5-Trimethylhexanal?

Suppliers quote 3,5,5-Trimethylhexanal on request because prices depend on grade, purity, quantity and destination. A free request on CompoundList gets you several quotes to compare.

Guides for buyers

Practical guides that help when you source, ship or handle 3,5,5-Trimethylhexanal

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Data last updated 7 Oct 2026. Details may have changed, please confirm them with the supplier. Report an error on this page
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