Basic information
- CAS
1068-87-7- Standard SMILES
CCC(C(C)C)C(C)C- InChIKey
VLHAGZNBWKUMRW-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 3-Ethyl-2,4-dimethylpentane
- IUPAC
- 3-ethyl-2,4-dimethylpentane
- English name
- 2,4-DIMETHYL-3-ETHYLPENTANE
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
3-Ethyl-2,4-dimethylpentane2,4-DIMETHYL-3-ETHYLPENTANEPentane, 3-ethyl-2,4-dimethyl-ZGK90M81DGEINECS 213-951-3NSC 77450NSC-77450UNII-ZGK90M81DGDTXSID10147778RefChem:93815DTXCID2070269Pentane, 3-ethyl-2,4-dimethyl-(8CI)
Show more names
pentane,3-ethyl-2,4-dimethyl-
Pentane, 3-ethyl-2,4-dimethyl-(8CI)(9CI)213-951-3InChI=1/C9H20/c1-6-9(7(2)3)8(4)5/h7-9H,6H2,1-5HVLHAGZNBWKUMRW-UHFFFAOYSA-N1068-87-7NSC77450SCHEMBL581977SCHEMBL743493
Database identifiers
- CAS
1068-87-7- PubChem CID
- 14040
- DTXSID
DTXSID10147778- UNII
- ZGK90M81DG
- EC Number
- 213-951-3
- Nikkaji
- J132.827A
Properties
Computed structural properties
- XLogP
- 4.2
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 54.4
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -122.36 °C · -122.36°C
- Boiling point
- 136.72 °C · 136.72°C
- Density
- 0.734 · 0.7340
- refractive index
- 1.4115 · 1.4115
- Henry's Law Constant
- 1.4 · 1.4×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 4.825 · 4.825 (est)
- CAS DataBase Reference
- 1068 · 1068-87-7
- FDA UNII
- 90 M81DG · ZGK90M81DG
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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