Basic information
- CAS
2213-23-2- Standard SMILES
CCCC(C)CC(C)C- InChIKey
AUKVIBNBLXQNIZ-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Overview
2,4-dimethylheptane is an alkane that is heptane in which a hydrogen has been replaced by a methyl group at positions 2 and 4. It has a role as a fungal metabolite. It is a volatile organic compound and an alkane.
Names & identifiers
- Preferred name
- 2,4-Dimethylheptane
- IUPAC
- 2,4-dimethylheptane
- English name
- 2,4-Dimethylheptane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,4-DIMETHYLHEPTANE2213-23-2Heptane, 2,4-dimethyl-AUKVIBNBLXQNIZ-UHFFFAOYSA-CHEBI:141558DTXSID10862873Heptane, 2,4dimethylRefChem:443783DTXCID30811580623-649-7InChI=1/C9H20/c1-5-6-9(4)7-8(2)3/h8-9H,5-7H2,1-4H3MFCD00048738
Show more names
Heptane,2,4-dimethyl-dimethylheptane2,4-Dimethylheptane >2 4-DIMETHYLHEPTANE 99%
2,4-DIMETHYL HEPTANE24-Dimethylheptaneheptane, 2,4-dimethylSCHEMBL93158SCHEMBL93159SCHEMBL100661SCHEMBL104397SCHEMBL1856830
Database identifiers
- CAS
2213-23-2- PubChem CID
- 16656
- DTXSID
DTXSID10862873- ChEBI
CHEBI:141558- EC Number
- 623-649-7
- Nikkaji
- J96.500F
Properties
Computed structural properties
- XLogP
- 4.5
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 55.1
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Hydrocarbons [FA11]
SolventsSolvents -> Aliphatics, Saturated (<C12)
Physical DescriptionLiquid; [ChemSampCo MSDS]
Physicochemical properties
- Melting point
- -112.99 °C · -112.99°C
- Boiling point
- 133 °C · 133°C
- Density
- 0 · 0,72 g/cm3
- refractive index
- 1.403 · 1.4030-1.4040
- solubility
- soluble in Ether,Alcohol,Benzene,Acetone
- form
- clear liquid
- color
- Colorless to Almost colorless
- Water Solubility
- 2.026 mg/L · 2.026mg/L(25 ºC)
- Henry's Law Constant
- 1.7 · 1.7×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- Dielectric constant
- 1.9 · 1.9(20℃)
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
H400 (97.5%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazards SummaryOverexposure may cause skin and eye irritation; May have anesthetic effects (drowsiness, dizziness, and headache); [ChemSampCo MSDS]
Hazard Classes and CategoriesAquatic Acute 1 (97.5%)
Toxicology
Adverse EffectsNeurotoxin - Acute solvent syndrome
Safety data
- ridadr
- 3295
- hs_code
- 2901.10.5000
- risk_code
- 10
- Signal word
- Danger
- Symbol(GHS)
- GHS02,GHS08,GHS09
- safety_code
- 16
- hazard_class
- 3
- packing_group
- III
- Hazard statements
- H304-H410-H226
- Precautionary statements
- P501-P273-P240-P210-P233-P243-P241-P242-P280-P370+P378-P391-P331-P303+P361+P353-P301+P310-P403+P235-P405
Chemistry & industry
Applications
Uses2,4-Dimethylheptane can be used as a solvent in organic synthesis; it is also commonly used as an analytical substance or standard substance.
Preparation methods
Preparation2,4-Dimethylheptane is mainly obtained through the alkylation of alkanes, and a common method is the reaction of n-octane with a methyl alkene as a catalyst.
Upstream & downstream products
Downstream products
Suppliers36 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
广州佳途科技股份有限公司81960175-877 18933936954 · [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]
南通合润生物科技有限公司18362409333 · [email protected]
上海隆盛化工有限公司58099637 13585536065 · [email protected]
Dalian Ruiying Technology Co., Ltd.+86-0411-86907150 +86-15940963210 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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