Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent.
Definition
Isophorone diisocyanate is a diisocyanate in which the two isocyanate groups are linked by an isophorone substituent. It is functionally related to an isophorone.
Source: PubChem
US FDA substance register · UNII 43B0856528 · registered name ISOPHORONE DIISOCYANATE · single chemical substance
Cosmetic roles
Safety & regulatory references
Korea’s toxic-substance GHS classification: Danger · H335 (category 3) · H330 (category 1) · H314 (category 1) · +3 more
More data — names, identifiers, properties, test records, literature
Official labels & definitions
JCIA labelling name ＩＰＤＩ: 本品は、次の化学式で表される有機化合物である。
Source: JCIA labelling names (Japan)
Names & identifiers
- CAS No.chemical registry number
- 4098-71-9
- EC No.EU chemical inventory number
- 223-861-6
- DTXSIDUS EPA chemical ID
- DTXSID0023826
- DTXCIDUS EPA compound ID
- DTXCID903826
- IUPAC
- 5-Isocyanato-1-(isocyanatomethyl)-1,3,3-trimethylcyclohexane
- Molecular formula
- C12H18N2O2
- Molecular weight
- 222.288 g/mol
Measured properties
- Appearance
- Isophorone diisocyanate appears as a clear to light-yellow liquid. Slightly denser than water and insoluble in water. Toxic by inhalation and skin absorption. Very irritating to skin. Used to make polyurethane coatings. · Liquid
- Odour
- Pungent
- Boiling point
- 316 °F at 10 mmHg (NTP, 1992) · BP: 158 °C at 10 torr
- Melting point
- -76 °F (NTP, 1992) · Approximately -60 °C
- Solubility
- less than 1 mg/mL at 77 °F (NTP, 1992) · Completely miscible with esters, ketones, ethers, and aromatic and aliphatic hydrocarbons.
- Density
- 1.056 to 1.062 at 68 °F (USCG, 1999) · 1.056
- Melting/freezing point
- -60 ℃
- Initial boiling point and range
- 158 ℃(1.33kPa)
- Flash point
- 150.5 ℃(1013hPa)
- Evaporation rate
- &, gt,
- Upper/lower flammability or explosive limits
- 4.5 / 0.7 %
- Vapour pressure
- 0.000635 hPa(20℃)
- Water solubility
- 15 ㎎/ℓ(23 °C,calc.)
- Vapour density
- 7.67
- Relative density
- 1058 (20 °C,)
- n-Octanol/water partition coefficient (Kow)
- 4.75
- Auto-ignition temperature
- 430 ℃(ca. 1013hPa)
- Viscosity
- 7.41 mPa S(40 °C, mPa s, (dynamic))
- Molecular weight
- 222.24
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 7 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.
- Monomers3
- Intermediate1
- Propellants, non-motive (blowing agents)1
- Film former1
- Chemical reaction regulator1
Source: US EPA CompTox dashboard
Irritation and sensitisation studies
10 skin studies and 4 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 14 studies
- Skin corrosion/irritation - Category 2
Skin Irritation · Screening - Sah
Skin Sensitization · Authoritative - Skin Irrit. 2
Skin Irritation · Authoritative - Category 1
Skin Irritation · Screening - Skin Sens. 1
Skin Sensitization · Authoritative - Category 6.5B (Category 1)
Skin Sensitization · Read Across - Category 6.3B (Category 3)
Skin Irritation · Read Across - Category 6.3A (Category 2)
Skin Irritation · Read Across - Skin sensitization - Category 1
Skin Sensitization · Screening - Category 1
Skin Sensitization · Screening - Eye Irrit. 2
Eye Irritation · Authoritative - Category 2A
Eye Irritation · Screening - Category 6.4A (Category 2A)
Eye Irritation · Read Across - Serious eye damage/eye irritation - Category 2
Eye Irritation · Screening
Source: US EPA CompTox dashboard
Related literature
- A robust bio-based polyurethane employed as surgical suture with help to promote skin wound healing. · 2024
- Thermal and fire behavior of isophorone diisocyanate based polyurethane foams containing conventional flame retardants · 2018
- Synthesis and Characterization of Isosorbide-Based Polyurethanes Exhibiting Low Cytotoxicity Towards HaCaT Human Skin Cells · 2018
- Cross-Sectional Survey of Workers Exposed to Aliphatic Diisocyanates Using Detailed Respiratory Medical History and Questions Regarding Accidental Skin and Respiratory Exposures · 2014
- NIOSH skin notation(SK) profiles : isophorone diisocyanate [CAS No. 4098-71-9] · 2014
Linked databases 18
- Australian Industrial Chemicals Inventory (AICIS)
- ChEBI
- ChEMBL
- EU CosIng ingredient list 2
- JCIA labelling names (Japan)
- Korea Cosmetic Association ingredient dictionary
- Korea toxic substances GHS register (NIER)
- KOSHA safety data sheets (Korea)
- MFDS (Korea) cosmetic ingredient register 2
- PubChem 2
- Tlooto literature search 2 3 4 5
- 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