Basic information
- CAS
873-94-9- Standard SMILES
CC1CC(=O)CC(C)(C)C1- InChIKey
POSWICCRDBKBMH-UHFFFAOYSA-N- Molecular formula
- C9H16O
- Average molar mass
- 140.22 g/mol
- Monoisotopic mass
- 140.12011513
Overview
structure in first source
Names & identifiers
- Preferred name
- 3,3,5-Trimethylcyclohexanone
- IUPAC
- 3,3,5-trimethylcyclohexan-1-one
- English name
- 3,3,5-Trimethylcyclohexanone
- Molecular formula
- C9H16O
- Molecular weight
- 140.22
Names & synonyms
3,3,5-TRIMETHYLCYCLOHEXANONE873-94-93,3,5-Trimethylcyclohexan-1-oneDihydroisophoroneCyclohexanone, 3,3,5-trimethyl-QXG9U7N202DTXSID5044996J68.885ADTXCID3024996RefChem:90755212-855-9Trimethylcyclohexanone
Show more names
3,5,5-Triethylcyclohexanone3,3,5-trimethyl-cyclohexanon3,3,5-trimethyi-cyclohexanone3,3,5-Trimethylcyclohexan-1-on3,3,5-Trimethyl-1-cyclohexanone
Dihydro-isophoroneEINECS 212-855-9UNII-QXG9U7N202MFCD000194663,5,5-TrimethylcyclohexanoneAI3-33978EC 212-855-93,5,5-trimethyl cyclohexanone
Database identifiers
- CAS
873-94-9- PubChem CID
- 13398
- DTXSID
DTXSID5044996- ChEMBL
CHEMBL3186483- UNII
- QXG9U7N202
- EC Number
- 212-855-9
- Nikkaji
- J68.885A
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 0
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 147
Experimental & physicochemical properties
Chemical ClassesOther Classes -> Aliphatic Ketones, Other
Flavoring AgentsEU Flavoring substances
Physical Description
Liquid
Clear colorless liquid; [Acros Organics MSDS]
Physicochemical properties
- Melting point
- -10 °C · -10 °C (lit.)
- Boiling point
- 188 · 188-192 °C (lit.)
- Density
- 0.887 g/mL · 0.887 g/mL at 25 °C (lit.)
- vapor pressure
- 60 · 60-133.36Pa at 20-30.99℃
- refractive index
- 20 · n20/D 1.445(lit.)
- FLAVIS Number
- 7.203 · 07.203 | 3,3,5-Trimethylcyclohexan-1-one
- Flash point
- 150 °F · 150 °F
- storage temp.
- Sealed in dry,Room Temperature
- solubility
- 30 g/l · 30g/l
- form
- clear liquid
- color
- Colorless to Almost colorless
- Specific Gravity
- 0.889 · 0.889
- explosive limit
- 1.1 % · 1.1%(V)
- Water Solubility
- 13 g/L · 13 g/L (20 ºC)
- BRN
- 507452 · 507452
- InChI
- 1S/C9H16O/c1-7-4-8(10)6-9(2,3)5-7/h7H,4-6H2,1-3H3
- InChIKey
- POSWICCRDBKBMH-UHFFFAOYSA-N
- SMILES
- CC1CC(=O)CC(C)(C)C1
- LogP
- 2.2 · 2.2-2.6 at 25℃
- CAS DataBase Reference
- 873 · 873-94-9(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 9 U7N202 · QXG9U7N202
- NIST Chemistry Reference
- 3 · Cyclohexanone, 3,3,5-trimethyl-(873-94-9)
- EPA Substance Registry System
- 3 · Cyclohexanone, 3,3,5-trimethyl- (873-94-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
- target organs
- Respiratory system
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi
- Risk Statements
- 37 · 37/38-41-36/37/38-36/37
- Safety Statements
- 26 · 26-39-28A
- WGK Germany
- 1 · 1
- RTECS
- 2185000 · GW2185000
- TSCA
- TSCA listed
- HS Code
- 29142200 · 29142200
- Storage Class
- 10 · 10 - Combustible liquids
- Hazard Classifications
- 2 STOT · Eye Irrit. 2STOT SE 3
- REACH Registrations
- Active
Safety & regulation
GHS classification
GHS Classification
Warning
H319 (10.6%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
P261, P264+P265, P271, P280, P304+P340, P305+P351+P338, P317, P319, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1502 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: Cyclohexanone, 3,3,5-trimethyl-
Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)
Cyclohexanone, 3,3,5-trimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Cyclohexanone, 3,3,5-trimethyl- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)
Status: Active Update: 13-11-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5246
3,3,5-Trimethylcyclohexanone: Does not have an individual approval but may be used under an appropriate group standard
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to human health
Hazards Summary
Causes somnolence in inhalation lethal-concentration studies of rats; Causes changes in lung and liver weights in 4-week intermittent inhalation studies of rats; [RTECS] An irritant; Inhalation of high concentrations may cause CNS depression and asphyxiation; [Acros Organics MSDS] See Cyclohexanone.
Hazard Classes and CategoriesEye Irrit. 2A (10.6%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 14,200 mg/m3
Safety data
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- GW2185000
- hs_code
- 29142200
- risk_code
- 37/38-41-36/37/38-36/37
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-39-28A
- Storage Class
- 10 - Combustible liquids
- target organs
- Respiratory system
- Hazard statements
- H319-H335
- REACH Registrations
- Active
- Hazard Classifications
- Eye Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
U.S. Production2023: 50,000 - <250,000 lb
Industry UsesIntermediate
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Cyclohexanone, 3,3,5-trimethyl-: ACTIVE
Applications
Uses3,3,5-Trimethylcyclohexanone is used as a raw material for chemical syntheses e,g. monomer for specialty polycarbonate (Apec®); peroxides used as polymerization initiator. It is also used in coatings and paints to provide improved leveling, gloss and surface finish.
Uses3,3,5-Trimethylcyclohexanone is used as a reactant in the selective catalytic hydrogenation of organic compounds in supercritical fluids.
Preparation methods
Preparation3,3,5-Trimethylcyclohexanone is produced by catalytic hydrogenation of iso-Phorone.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
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Related reactions
55 records
Compound notes
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