Basic information
- CAS
1888-57-9- Standard SMILES
CC(C)CC(=O)C(C)C- InChIKey
TUIWMHDSXJWXOH-UHFFFAOYSA-N- Molecular formula
- C8H16O
- Average molar mass
- 128.21 g/mol
- Monoisotopic mass
- 128.12011513
Names & identifiers
- Preferred name
- 3-hexanone, 2,5-dimethyl-(8ci)
- IUPAC
- 2,5-dimethylhexan-3-one
- English name
- 2,5-Dimethyl-3-hexanone
- Molecular formula
- C8H16O
- Molecular weight
- 128.21
Names & synonyms
2,5-DIMETHYL-3-HEXANONE1888-57-92,5-dimethylhexan-3-one3-Hexanone, 2,5-dimethyl-NSC 940TUIWMHDSXJWXOH-UHFFFAOYSA-DTXSID301722492,5Dimethyl3hexanoneRefChem:502157DTXCID40947403-hexanone, 2,5-dimethyl-(8ci)3-Hexanone, 2,5-dimethyl-(8CI)(9CI)
Show more names
dimethylhexanone3-Hexanone,2,5-dimethyl-2,5-Dimethyl-3-hexanone >2,5-DIMETHYL-3-HEXANONE 98+%
679-747-5InChI=1/C8H16O/c1-6(2)5-8(9)7(3)4/h6-7H,5H2,1-4H3Isobutyl isopropyl ketoneMFCD000483172,5-dimethyl-hexan-3-oneNSC-940S52D4H3T92NSC940
Database identifiers
- CAS
1888-57-9- PubChem CID
- 15901
- DTXSID
DTXSID30172249- UNII
- S52D4H3T92
- EC Number
- 679-747-5
- Nikkaji
- J110.703H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 92.7
Experimental & physicochemical properties
SolventsSolvents -> Ketones (<C12)
SpringerMaterials PropertiesBoiling point
Physical DescriptionLiquid; [MP Biomedicals MSDS]
Physicochemical properties
- Melting point
- -32.24 °C · -32.24°C (estimate)
- Boiling point
- 148 °C · 148 °C
- Density
- 0.81 · 0.81
- refractive index
- 1.405 · 1.4050-1.4090
- solubility
- Chloroform, DCM
- form
- Oil
- color
- Colourless
- CAS DataBase Reference
- 1888 · 1888-57-9
- FDA UNII
- 52 D4H3T92 · S52D4H3T92
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazards SummaryMay cause irritation; [MP Biomedicals MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (100%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1224
- hs_code
- 2914.19.0000
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
- P210-P233-P240-P241+P242+P243-P280-P303+P361+P353-P370+P378-P403+P235-P501
Chemistry & industry
Applications
UsesIsobutyl Isopropyl Ketone is an naturally occurring compound found in Cinnamomum iners leaves. Isobutyl Isopropyl Ketone was scanned for cytotoxic activity.
Suppliers23 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Related reactions
1 records
Compound notes
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