Basic information
- CAS
105-42-0- Standard SMILES
CCC(C)CC(C)=O- InChIKey
XUPXMIAWKPTZLZ-UHFFFAOYSA-N- Molecular formula
- C7H14O
- Average molar mass
- 114.19 g/mol
- Monoisotopic mass
- 114.10446507
Overview
4-Methylhexan-2-one is a ketone.
Names & identifiers
- Preferred name
- 4-Methyl-2-hexanone
- IUPAC
- 4-methylhexan-2-one
- English name
- 4-methyl-2-hexanone
- Molecular formula
- C7H14O
- Molecular weight
- 114.19
Names & synonyms
4-METHYL-2-HEXANONE4-methylhexan-2-one91FRP8DB78NSC 128218NSC-128218UNII-91FRP8DB78DTXSID60870448RefChem:99730Methyl 2methylbutyl ketone2Hexanone, 4methyl (8CI)DTXCID308181702Hexanone, 4methyl (8CI)(9CI)
Show more names
2-Hexanone,4-methyl-4-MEYHYL-2-HEXANONE4-methyl-hexan-2-one3-METHYL-5-HEXANONE 90+%4-methyl-2-hexanone(SALTDATA: FREE)
690-070-4XUPXMIAWKPTZLZ-UHFFFAOYSA-N105-42-02-Hexanone, 4-methyl-3-methyl-5-hexanoneMethyl 2-methylbutyl ketoneMFCD00048654NSC128218
Database identifiers
- CAS
105-42-0- PubChem CID
- 7754
- DTXSID
DTXSID60870448- ChEBI
CHEBI:195745- UNII
- 91FRP8DB78
- EC Number
- 690-070-4
- Nikkaji
- J183.659E
Properties
Computed structural properties
- XLogP
- 1.8
- 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
- 76.5
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Oxygenated hydrocarbons [FA12]
SolventsSolvents -> Ketones (<C12)
Physical DescriptionColorless liquid; [Chem Service MSDS]
Physicochemical properties
- Melting point
- -46.2 °C · -46.2°C (estimate)
- Boiling point
- 139.85 °C · 139.85°C
- Density
- 0.8085 · 0.8085
- refractive index
- 1.406 · 1.4060
- Henry's Law Constant
- 4.9 · 4.9×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 1.84 · 1.840 (est)
- FDA UNII
- 91 FRP8DB78 · 91FRP8DB78
- Symbol(GHS)
- 2 · GHS02
- Signal word
- Warning
- Hazard statements
- 226 · H226
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
This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.
Warning
H226 (40%): Flammable liquid and vapor [Warning Flammable liquids]
P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryHighly flammable liquid and gas; May form explosive mixtures with air; A skin and eye irritant; [ChemSampCo MSDS]
Hazard Classes and CategoriesFlam. Liq. 3 (40%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS02
- Hazard statements
- H226
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers20 total
成都彼样生物科技有限公司18108052721 · [email protected]
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
杭州东帆化学有限公司86-0571-85151182
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
韶远科技（上海）有限公司4000665055 · [email protected]
成都卡麦尔医药科技有限公司028-67136579 15828051124 · [email protected]
ZHENGZHOU JIUYI TIME NEW MATERIALS CO,.LTD+8613676922317 · [email protected]
上海珈得尔化学技术有限公司13564435016 13564435016 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
大连金点生物科技有限公司0411-0411-00000000 13644282108 · [email protected]
深圳市丽晶生化科技有限公司0755-85201366 18938635012 · [email protected]
江苏艾康生物医药研发有限公司025-58851090 13913916777 · [email protected]
Related reactions
2 records
Compound notes
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