3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3.
Definition
3-methylbutanal is a methylbutanal that is butanal substituted by a methyl group at position 3. It occurs as a volatile constituent in olives. It has a role as a volatile oil component, a flavouring agent, a Saccharomyces cerevisiae metabolite and a plant metabolite.
Source: PubChem
US FDA substance register · UNII 69931RWI96 · registered name Isovaleraldehyde · 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
- 590-86-3
- EC No.EU chemical inventory number
- 209-691-5
- DTXSIDUS EPA chemical ID
- DTXSID1021619
- DTXCIDUS EPA compound ID
- DTXCID201619
- IUPAC
- 3-Methylbutanal
- Molecular formula
- C5H10O
- Molecular weight
- 86.134 g/mol
Measured properties
- Appearance
- Isovaleraldehyde is a colorless liquid with a weak suffocating odor. Floats on water. Produces an irritating vapor. (USCG, 1999) · Liquid
- Odour
- Apple-like odor · POWERFUL PENETRATING, ACRID ODOR
- Boiling point
- 198.5 °F at 760 mmHg (USCG, 1999) · 92.5 °C
- Melting point
- -60 °F (USCG, 1999) · -51 °C
- Solubility
- Slightly soluble in water, soluble in ethanol, ethyl ether · Miscible with alcohol, ether
- Density
- 0.785 at 68 °F (USCG, 1999) - Less dense than water, will float · 0.7977 g/cu cm at 20 °C
- Viscosity
- 0.58 mPa.S at 20 °C · 0.725 mm²/s at 20 °C
- Colour
- colourless
- Melting/freezing point
- -51 ℃
- Initial boiling point and range
- 92.5 ℃
- Flash point
- -3 ℃(c.c.)
- Upper/lower flammability or explosive limits
- 6.8 / 1 %
- Vapour pressure
- 6100 ㎩ (20°C(=61 hPa ,20 ℃))
- Water solubility
- 20000 ㎎/ℓ (20°C)
- Vapour density
- 2.96 ()
- Relative density
- 0.798
- n-Octanol/water partition coefficient (Kow)
- 1.318
- Auto-ignition temperature
- 175 ℃
- Molecular weight
- 86.13
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 6 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
- Intermediate1
- Deodorizer1
Source: US EPA CompTox dashboard
Irritation and sensitisation studies
3 skin studies and 2 eye studies are on record.
The study conclusions largely agree (100%). These tests are on the raw material itself; irritation at the amount in a finished product is a different question.
See all 5 studies
- Category 2
Skin Irritation · Screening - Classification not possible
Skin Sensitization · Screening - Category 6.3A (Category 2)
Skin Irritation · Read Across - Category 2
Eye Irritation · Screening - Category 6.4A (Category 2A)
Eye Irritation · Read Across
Source: US EPA CompTox dashboard
Linked databases 17
- Australian Industrial Chemicals Inventory (AICIS)
- ChEBI
- ChEMBL
- EU CosIng ingredient list 2
- Korea Cosmetic Association ingredient dictionary
- Korea toxic substances GHS register (NIER)
- KOSHA safety data sheets (Korea)
- MFDS (Korea) cosmetic ingredient register 2
- 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
- Wikipedia · English · Japanese · Chinese