Basic information
- Standard SMILES
CC(C)C(=O)C(C)C- InChIKey
HXVNBWAKAOHACI-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Names & identifiers
- Preferred name
- 2,4-Dimethyl-3-pentanone
- IUPAC
- 2,4-dimethylpentan-3-one
- English name
- 2,4-Dimethyl-3-pentanone
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
2,4-DIMETHYL-3-PENTANONE2,4-Dimethylpentan-3-one565-80-0Diisopropyl ketone3-Pentanone, 2,4-dimethyl-DIISOPROPYLKETONEDTXSID3038771(iso-C3H7)2COUNII-7AAP3A50IGEINECS 209-294-77AAP3A50IGNSC 14662
Show more names
DIPKISOBUTYRONEIsopropyl ketoneTetramethylacetone3-pentanone,2,4-dimethyl-2,4-dimethyl-pentan-3-onepm2763isobutyron
PM 2763di-iso-propyl ketone3-PENTANONE,2,4-DIMETHYLNSC-14662DTXCID1018771CHEBI:877542,4Dimethylpentan3oneRefChem:82507
Database identifiers
- CAS
565-80-0- PubChem CID
- 11271
- DTXSID
DTXSID3038771- ChEMBL
CHEMBL3560924- ChEBI
CHEBI:87754- UNII
- 7AAP3A50IG
- EC Number
- 209-294-7
- Nikkaji
- J6.514E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 2
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 72
Experimental & physicochemical properties
LogP1.86
Density0.8108 @25 °C
Solubility5.7 mg/mL at 25 °C
Boiling Point
125.40 °C. @ 760.00 mm Hg
125.4 °C @760 [mm Hg]
Melting Point-69 °C
Vapor Pressure13.4 [mmHg]
Physical Description
Liquid
Clear colorless liquid; [Sigma-Aldrich MSDS]
Liquid
Kovats Retention Index
779；776.47；777.67；779.36；781.05；783.11；778；779；781；783；783；749；779；783；780；779；780.3；778.2；783
806；806；821；793；742；759；768；749；756；794；794；123.88
995；1014.8；1020.8；1026.9；1033.2；997；1041；1000；995；1007；1012.6；1048；1007；1007；1011；1007；1011
Collision Cross Section169.1 Ų [M+Na]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]；163.1 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: ESI+; Dataset: TOXCAST; Source Identifier: DTXSID3038771]
Physicochemical properties
- Melting point
- -80 °C · -80 °C (lit.)
- Boiling point
- 124 °C · 124 °C (lit.)
- Density
- 0.806 g/mL · 0.806 g/mL at 25 °C (lit.)
- vapor pressure
- 17.89 hPa · 17.89hPa at 25℃
- refractive index
- 20 · n20/D 1.400(lit.)
- Flash point
- 60 °F · 60 °F
- storage temp.
- Flammables area
- form
- Liquid
- color
- Clear colorless to yellow
- Water Solubility
- insoluble
- Specific Heat Capacity
- 2.05 J/ · Cp(liquid): 2.05 J/(g·K), at 25℃
- BRN
- 773782 · 773782
- Henry's Law Constant
- 2.3 · 2.3×10-2 mol/(m3Pa) at 25℃, Brockbank (2013)
- Dielectric constant
- 17.07 · 17.07
- InChI
- 1S/C7H14O/c1-5(2)7(8)6(3)4/h5-6H,1-4H3
- InChIKey
- HXVNBWAKAOHACI-UHFFFAOYSA-N
- SMILES
- CC(C)C(=O)C(C)C
- LogP
- 1.58 · 1.58-1.86 at 23℃
- CAS DataBase Reference
- 565 · 565-80-0(CAS DataBase Reference)
- EWG's Food Scores
- 1 · 1
- FDA UNII
- 7 AAP3A50IG · 7AAP3A50IG
- NIST Chemistry Reference
- 3 · 3-Pentanone, 2,4-dimethyl-(565-80-0)
- EPA Substance Registry System
- 3 · 3-Pentanone, 2,4-dimethyl- (565-80-0)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 2 · GHS02,GHS07
- Signal word
- Danger
- Hazard statements
- 332 · H332-H303-H225
- Precautionary statements
- 501 · P501-P240-P261-P210-P233-P243-P241-P242-P271-P280-P370+P378-P312-P303+P361+P353-P304+P340+P312-P403+P235
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- F,Xn
- Risk Statements
- 11 · 11-20-2017/11/20
- Safety Statements
- 9 · 9-16-24/25
- RIDADR
- 1224 · UN 1224 3/PG 2
- WGK Germany
- 1 · 1
- RTECS
- 8575500 · SA8575500
- TSCA
- TSCA listed
- HazardClass
- 3 · 3
- PackingGroup
- II
- HS Code
- 29141990 · 29141990
- Storage Class
- 3 · 3 - Flammable liquids
- Hazard Classifications
- 4 InhalationFlam · Acute Tox. 4 InhalationFlam. Liq. 2
- REACH Registrations
- Active
- Limited Quantities
- 1 L · 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H225: Highly Flammable liquid and vapor [Danger Flammable liquids]；H332: Harmful if inhaled [Warning Acute toxicity, inhalation]
P210, P233, P240, P241, P242, P243, P261, P271, P280, P303+P361+P353, P304+P340, P317, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
Danger
Hazard information
Regulatory Information
Chemical: 3-Pentanone, 2,4-dimethyl-
3-Pentanone, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Pentanone, 2,4-dimethyl- 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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550
Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Causes changes in liver and kidney weights in 30-day intermittent inhalation studies of guinea pigs and rats; Human inhalation of 460 mg/m3 for 3 hours causes lachrymation, headache, and cough; [RTECS] May cause irritation; Harmful by inhalation; [Sigma-Aldrich MSDS]
Hazard Classes and Categories
Flam. Liq. 2 (100%)；Skin Sens. 1 (30.4%)；Acute Tox. 4 (100%)；STOT SE 3 (30.4%)；STOT RE 2 (30.4%)
Flammable liquid - category 2；Acute toxicity - category 4
Flam. Liq. 2；Acute Tox. 4 *
Safety & protection
Protective Action Criteria (PAC)
2.3 [ppm]
25 [ppm]
150 [ppm]
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Toxicity DataLC50 (rat) = 10,700 mg/m3/4hr
Regulatory information
Regulatory Information
Chemical: 3-Pentanone, 2,4-dimethyl-
3-Pentanone, 2,4-dimethyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 3-Pentanone, 2,4-dimethyl- 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: 11-12-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21550
Diisopropyl ketone: Does not have an individual approval but may be used under an appropriate group standard
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- SA8575500
- ridadr
- UN 1224 3/PG 2
- hs_code
- 29141990
- risk_code
- 11-20-2017/11/20
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS07
- hazard_code
- F,Xn
- safety_code
- 9-16-24/25
- hazard_class
- 3
- Storage Class
- 3 - Flammable liquids
- packing_group
- II
- Hazard statements
- H332-H303-H225
- Limited Quantities
- 1.0 L (0.3 gallon) (liquid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 4 InhalationFlam. Liq. 2
- Precautionary statements
- P501-P240-P261-P210-P233-P243-P241-P242-P271-P280-P370+P378-P312-P303+P361+P353-P304+P340+P312-P403+P235
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm；Extracellular
Uses & manufacturing
U.S. Production2023: <75,000 lb；2022: <75,000 lb；2021: <75,000 lb；2020: <75,000 lb
Industry UsesSolvent
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
3-Pentanone, 2,4-dimethyl-: ACTIVE
Applications
UsesDiPK has been used in automotive assembly plants as a ketonic solvent for fuel injectors and as a photoinitiator for IV-curable acrylic coatings in optical fiber gratings. The U.S. production ofDnPK was estimated to be,500,000 lb in 2005 according to the 2006 U.S. EPA Inventory Update Reporting database.
Uses2,4-Dimethyl-3-pentanone is used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones.It is a carbonyl compound used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones. Isobutyrone is a very useful synthetic intermediate. It is an intermediate used to prepare α-aryl ketones. It is also used in Grignard reactions.
Uses2,4-Dimethyl-3-pentanone was used in an experimental method to measure the equilibrium isotopic fractionation factor (αeq ) for C-bound H positions adjacent to carbonyl group in ketones.
Upstream & downstream products
Upstream raw materials
Downstream products
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Additional notes
DefinitionChEBI: 2,4-dimethyl-3-pentanone is a pentanone that is pentan-3-one substituted by methyl groups at positions 2 and 4 respectively. It has a role as a metabolite. It is functionally related to a pentan-3-one.
Related reactions
24 records
Linked notes
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