Isobutyl hexanoate is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol.
Definition
Isobutyl hexanoate is a hexanoate ester resulting from the formal condensation of hexanoic acid (caproic acid) with isobutanol. It has a role as a metabolite. It is functionally related to an isobutanol.
Source: PubChem
US FDA substance register · UNII 2A3X4W9GZ0 · registered name ISOBUTYL HEXANOATE · single chemical substance
Cosmetic roles
Safety & regulatory references
Not classified under Korea’s toxic-substance GHS list · existing chemical substance
More data — names, identifiers, properties, test records, literature
Names & identifiers
- CAS No.chemical registry number
- 105-79-3
- EC No.EU chemical inventory number
- 203-332-6
- DTXSIDUS EPA chemical ID
- DTXSID0059322
- DTXCIDUS EPA compound ID
- DTXCID3032919
- IUPAC
- 2-Methylpropyl hexanoate
- Molecular formula
- C10H20O2
- Molecular weight
- 172.268 g/mol
Measured properties
- Appearance
- Isobutyl caproate appears as a liquid. Insoluble in water and less dense than water. Contact may irritate skin, eyes and mucous membranes. May be toxic by ingestion, inhalation or skin absorption. Used to make other chemicals. · clear, colourless to yellowish liquid with a fruity, cocoa odour
- Boiling point
- 200 °C
- Solubility
- 1 ml in 2 ml 80% alcohol (in ethanol)
- Density
- 0.854-0.858
- Melting/freezing point
- -20.47 ℃(est.)
- Molecular weight
- 192.25
Values measured on the substance itself. The KOSHA data are a reference for writing and reviewing safety data sheets, not a specification for a commercial raw material.
Source: PubChem · KOSHA safety data sheets (Korea)
What products actually use it for
What the 4 products reported to the US EPA with this ingredient use it for. Products outside cosmetics are included, so the top few rows are its main uses.
- Fragrance2
- Flavouring and nutrient2
Source: US EPA CompTox dashboard
Linked databases 14
- Australian Industrial Chemicals Inventory (AICIS)
- ChEBI
- ChEMBL
- EU CosIng ingredient list 2
- Korea toxic substances GHS register (NIER)
- KOSHA safety data sheets (Korea)
- NIST Chemistry WebBook
- PubChem 2
- UniChem cross-reference IDs
- US EPA CompTox dashboard 2
- US EPA DSSTox chemical database
- US FDA substance registration (GSRS)
- US FDA Unique Ingredient Identifier (UNII)
- Wikidata