Isophorone
ALDRICH/W355305 - ≥97%, FG
Synonym: 3,5,5-
CAS Number: 78-59-1
Empirical Formula (Hill Notation): C9H14O
Molecular Weight: 138.21
EC Number: 201-126-0
MDL Number: MFCD00001584
Linear Formula: C9H14O
Product Type: Chemical
| agency | meets purity specifications of JECFA |
| application(s) | flavors and fragrances |
| assay | ≥97% |
| autoignition temp. | 864 °F |
| biological source | synthetic |
| bp | 213-214 °C (lit.) |
| density | 0.923 g/mL at 25 °C (lit.) |
| documentation | see Safety & Documentation for available documents |
| expl. lim. | 3.8 % |
| food allergen | no known allergens |
| grade | FG |
| InChI | 1S/C9H14O/c1-7-4-8(10)6-9 |
| InChI key | HJOVHMDZYOCNQW-UHFFFAOYSA |
| mp | −8 °C (lit.) |
| organoleptic | green; musty; cooling; camphoraceous; woody; fruity; sweet |
| Quality Level | 300  |
| 400 |
|
| refractive index | n |
| reg. compliance | EU Regulation 1334/2008 & 872/2012 |
| SMILES string | CC1=CC(=O)CC(C)(C)C1 |
| vapor density | 4.77 (vs air) |
| vapor pressure | 0.2 mmHg ( 20 °C) |
| Biochem/physiol Actions: | Odor at 1.0% |
| Biochem/physiol Actions: | Taste at 30 ppm |
| Other Notes: | Natural occurrence: Burley tobacco, cranberry, macadamia nuts, peas, roasted filbert, saffron, wine and osmanthus. |
| Packaging: | 1 kg in glass bottle |
| Packaging: | 10 kg in comp drum |
| Packaging: | 20 kg in composite drum |
| Packaging: | 5 kg in composite drum |
| Symbol |   GHS07,GHS08 |
| Signal word | Warning |
| Hazard statements | H302 + H312 - H319 - H335 - H351 |
| Precautionary statements | P201 - P280 - P301 + P312 - P302 + P352 + P312 - P305 + P351 + P338 - P308 + P313 |
| Hazard Codes | Xn |
| Risk Statements | 21/22-36/37-40 |
| Safety Statements | 13-23-36/37/39-46 |
| RIDADR | UN 3082 9 / PGIII |
| WGK Germany | WGK 1 |
| Flash Point(F) | 204.8 °F - closed cup |
| Flash Point(C) | 96.0 °C - closed cup |
| Purity | ≥97% |
| bp | 213-214 °C (lit.) |
| mp | −8 °C (lit.) |
| Density | 0.923 g/mL at 25 °C (lit.) |
| Refractive Index | n |
| FEMA Number | 3553 |
| UNSPSC | 12164502 |