Basic information
- CAS
16747-31-2- Standard SMILES
CCC(C)C(C)(C)CC- InChIKey
ARWOOWBJJKVYOV-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 3,3,4-Trimethylhexane
- IUPAC
- 3,3,4-trimethylhexane
- English name
- 3,3,4-Trimethylhexane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
3,3,4-TRIMETHYLHEXANEHexane, 3,3,4-trimethyl-EINECS 240-810-3DTXSID10871263RefChem:90747DTXCID90818934240-810-3ARWOOWBJJKVYOV-UHFFFAOYSA-N16747-31-23,3,4-trimethyl-hexaneSCHEMBL230893SCHEMBL230943
Show more names
3,3,4-trimethyl-hexan
SCHEMBL582409SCHEMBL4619574SCHEMBL4621554SCHEMBL5985245SCHEMBL10496854SCHEMBL10496933SCHEMBL10743592HEXANE,3,3,4-TRIMETHYL-
Database identifiers
- CAS
16747-31-2- PubChem CID
- 28025
- DTXSID
DTXSID10871263- EC Number
- 240-810-3
- Nikkaji
- J100.617G
Properties
Computed structural properties
- XLogP
- 4.4
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 3
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 72.1
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -101.19 °C · -101.19°C
- Boiling point
- 140.47 °C · 140.47°C
- Density
- 0.741 · 0.7410
- refractive index
- 1.4154 · 1.4154
- Henry's Law Constant
- 1.3 · 1.3×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 4.882 · 4.882 (est)
- EPA Substance Registry System
- 3 · Hexane, 3,3,4-trimethyl- (16747-31-2)
- TSCA
- TSCA listed
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexane, 3,3,4-trimethyl-: INACTIVE
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers1 total
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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