Basic information
- CAS
623-56-3- Standard SMILES
CCC(=O)CC(C)C- InChIKey
DXVYLFHTJZWTRF-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Names & identifiers
- Preferred name
- 5-Methylhexan-3-one
- IUPAC
- 5-methylhexan-3-one
- English name
- Ethyl isobutyl ketone
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
5-Methylhexan-3-one623-56-35-Methyl-3-hexanone3-Hexanone, 5-methyl-884FC3YC2QEINECS 210-801-9DTXSID90211360ethylisobutyl ketone5Methylhexan3oneRefChem:537273DTXCID90133851210-801-9
Show more names
Ethylisobutylketonisobutylethylketone3-Hexanone,5-methyl-EthylIsobutylKetone>
ETHYL ISOBUTYL KETONEIsobutyl ethyl ketone2-Methyl-4-hexanoneMFCD00009319ethyl isobutylketone5-methyl-hexan-3-oneUNII-884FC3YC2QSCHEMBL103502
Database identifiers
- CAS
623-56-3- PubChem CID
- 12187
- DTXSID
DTXSID90211360- ChEBI
CHEBI:89209- UNII
- 884FC3YC2Q
- EC Number
- 210-801-9
- Nikkaji
- J110.463B
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 17.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 3
- Heavy atoms
- 8
- Formal charge
- 0
- Complexity
- 74
Experimental & physicochemical properties
Boiling Point135 °C
Physical Description
Liquid; [MP Biomedicals MSDS]
Liquid
Kovats Retention Index
816.7；817；816；816；817
865；844.6
1005；1067.8
Physicochemical properties
- Melting point
- -46.2 °C · -46.2°C (estimate)
- Boiling point
- 136 °C · 136°C
- Density
- 0 · 0,81 g/cm3
- refractive index
- 1.402 · 1.4020-1.4060
- Flash point
- 39 °C · 39°C
- form
- clear liquid
- color
- Colorless to Light yellow
- Henry's Law Constant
- 3.1 · 3.1×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 1.84 · 1.840 (est)
Safety & regulation
GHS classification
GHS Classification
Warning
H226 (97.6%): 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)
Aggregated GHS information provided per 41 reports by companies from 2 notifications to the ECHA C&L Inventory.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazards SummaryMay cause irritation; [Sigma-Aldrich MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (97.6%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 1224
- hs_code
- 2914199090
- risk_code
- 10
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H226
- Precautionary statements
Chemistry & industry
Pharmacology
Cellular LocationsMembrane
Applications
UsesEthyl Isobutyl is used in preparation of lactam compounds useful as antiviral agents.
Suppliers31 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [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]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
杭州东帆化学有限公司86-0571-85151182
玛雅试剂+86 (573) 82222445 (0)18006601000 452520369 · [email protected]
上海华思格医药科技有限公司13611612777 · [email protected]
TargetMol 中国（陶术生物）400-821-0310 15002144251 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.
Related reactions
1 records
Compound notes
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