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Carboxylic acids and anhydrides

Isocaproic acid

Also known as 4-Methylvaleric acid, 4-Methylpentanoic acid, Isohexanoic acid

CAS 646-07-1Formula C6H12O2Molar mass 116.16 g/molEC 211-464-0
GHS signal word: Danger. Pictograms: Corrosive, Acute toxicity (severe) 13 suppliers listed
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Isocaproic acid chemical structure, C6H12O2, CAS 646-07-1
2D chemical structure

Key facts

What buyers check first

All properties
CAS number
646-07-1
Formula
C6H12O2
Molar mass
116.16 g/mol
EC number
211-464-0
HS code
291590
Category
Carboxylic acids and anhydrides

What is Isocaproic acid?

Plain description, key identifiers and synonyms

Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid. It is a conjugate acid of an isocaproate.

Identifiers

Registry numbers, names and line notations, tap to copy

IUPAC name
4-methylpentanoic acid
CAS number
646-07-1 CAS number cross-checked
EC number
211-464-0
Molecular formula
C6H12O2
UNII
4G4U8JA28T
MDL number
MFCD00002803
InChIKey
FGKJLKRYENPLQH-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-5(2)3-4-6(7)8/h5H,3-4H2,1-2H3,(H,7,8)
SMILES (canonical and isomeric)
CC(C)CCC(=O)O

Synonyms

  • 4-Methylvaleric acid
  • 4-Methylpentanoic acid
  • Isohexanoic acid
  • Pentanoic acid, 4-methyl-
  • Isobutylacetic acid
  • Valeric acid, 4-methyl-
  • 4-methyl-pentanoic acid
  • 4-Methyl valeric acid
  • 4,4-Dimethylbutanoic acid
  • 4-Methyl-n-valeric acid
  • Isohexoic acid
  • 3-Methylbutane-1-carboxylic acid
  • 4-methyl-Valeric acid
  • 4-Methylpentanoic acid-1-13C
  • Isohexanoate
  • Isohexoate
  • 4-Methylvalerate
  • 4-methyl-Valerate
  • 4-methyl-pentanoate
  • 4-methyl-n-valerate
  • 4,4-Dimethylbutanoate
  • iso-caproic acid
  • 4-methyl pentanoic acid
  • 4,4-dimethylbutyric acid
  • I<<-Methylpentanoic acid
Show all 31 synonyms
  • 4-Methylpentanoic-d12 acid
  • 4-Methylpentanoicacid
  • 4-Methylvaleric acid, 99%
  • 4-02-00-00944 (Beilstein Handbook Reference)
  • 4-Methylvaleric Acid (Isocaproic Acid)
  • 4-Methylpentanoic acid, >=98%, FCC, FG

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

No measured properties are recorded for this substance yet. Ask suppliers for a technical data sheet.

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
116.16 g/molcalc.
Exact mass
116.0837 Dacalc.
LogP (octanol/water)
1.51calc.
Topological polar surface area
37.3 Ųcalc.
Hydrogen bond donors
1calc.
Hydrogen bond acceptors
1calc.
Rotatable bonds
3calc.
Heavy atoms
8calc.
Rings
0calc.
Aromatic rings
0calc.
Fraction sp3 carbons
0.83calc.
Formal charge
0calc.
Stereocentres
0calc.
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
Danger
GHS05: Corrosive
Corrosive
GHS06: Acute toxicity (severe)
Acute toxicity (severe)

Hazard statements

  • H311Toxic in contact with skin.
  • H314Causes severe skin burns and eye damage.
  • H318Causes serious eye damage.
Precautionary statements (18)
  • P260Do not breathe dust, fume, gas, mist, vapours or spray.
  • P262Do not get in eyes, on skin, or on clothing.
  • P264Wash skin thoroughly after handling.
  • P264 + P265Wash skin thoroughly after handling. Do not touch eyes.
  • P270Do not eat, drink or smoke when using this product.
  • P280Wear protective gloves, protective clothing, eye protection and face protection.
  • P301 + P330 + P331If swallowed: Rinse mouth. Do not induce vomiting.
  • P302 + P352If on skin: Wash with plenty of water.
  • P302 + P361 + P354If on skin: Take off immediately all contaminated clothing. Immediately rinse with water for several minutes.
  • P304 + P340If inhaled: Remove person to fresh air and keep comfortable for breathing.
  • P305 + P354 + P338If in eyes: Immediately rinse with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
  • P316Get emergency medical help immediately.
  • P317Get medical help.
  • P321Specific treatment (see supplemental first aid instructions on the label).
  • P361 + P364Take off immediately all contaminated clothing. And wash it before reuse.
  • P363Wash contaminated clothing before reuse.
  • P405Store locked up.
  • 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

Isocaproic acid suppliers

Sponsored listings first, then the documented ranking: membership, verification, replies, completeness, freshness and ratings

All 13 suppliers
13 of 13 offers

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Where suppliers are based

13 suppliers in 5 countries

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Isocaproic acid 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

Roles

  • animal metabolite
  • eukaryotic metabolite
  • human metabolite
  • mammalian metabolite
  • metabolite

Functional uses

  • Flavouring and nutrient
  • Fragrance

Regulatory status

Inventories, regulations and trade controls that list this substance

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 Isocaproic acid is traded under.

HS 2915.90Indicative HS code

Saturated acyclic monocarboxylic acids, anhydrides, halides, peroxides, peroxyacids and halogenated…

World exports in 2024
$3.42B
+5.6% vs 2023, imports $3.55B
2019 to 2024
Top exporters
  1. Indonesia15.9%
  2. Germany13.0%
  3. Malaysia12.4%
Top importers
  1. China14.4%
  2. Netherlands11.7%
  3. United States11.5%
Reported customs values in USD, not prices.Full trade data

The HS code shown for Isocaproic acid is indicative (it was assigned by structure rules). Confirm the classification with your customs broker before shipping.

Frequently asked questions

Quick answers about Isocaproic acid, based on the data on this page

What is Isocaproic acid?

Isocaproic acid is a methyl-branched fatty acid that is pentanoic acid with a methyl group substituent at position 4. It is a metabolite of 20 alpha-hydroxycholesterol. It has a role as a human metabolite. It is a branched-chain saturated fatty acid, a medium-chain fatty acid and a methyl-branched fatty acid.

What is the CAS number of Isocaproic acid?

The CAS registry number of Isocaproic acid is 646-07-1.

What is the molecular formula and weight of Isocaproic acid?

The molecular formula of Isocaproic acid is C6H12O2 and its molar mass is 116.16 g/mol.

What is Isocaproic acid used for?

Known uses and roles of Isocaproic acid include building blocks in research and laboratory, animal metabolite, eukaryotic metabolite, human metabolite, mammalian metabolite and 3 more.

Is Isocaproic acid hazardous?

Isocaproic acid carries the GHS signal word "Danger". Main hazards: toxic in contact with skin, causes severe skin burns and eye damage, causes serious eye damage. This summary is not an SDS, always read the supplier safety data sheet.

What is the HS code of Isocaproic acid?

Isocaproic acid is usually classified under HS code 291590 (Saturated acyclic monocarboxylic acids and their anhydrides, halides, peroxides and…). This is indicative, confirm it with your customs broker before shipping.

Where can I buy Isocaproic acid?

CompoundList lists 13 suppliers of Isocaproic acid in China, United States, Germany, Singapore and 1 more. Send one free request to get and compare quotes. Your contact details stay private until you accept a quote.

What is the price of Isocaproic acid?

Suppliers quote Isocaproic acid 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 Isocaproic acid

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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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