Basic information
- CAS
1071-26-7- Standard SMILES
CCCCCC(C)(C)C- InChIKey
PSABUFWDVWCFDP-UHFFFAOYSA-N- Molecular formula
- C9H20
- Average molar mass
- 128.25 g/mol
- Monoisotopic mass
- 128.15650064
Names & identifiers
- Preferred name
- 2,2-Dimethylheptane
- IUPAC
- 2,2-dimethylheptane
- English name
- 2,2-Dimethylheptane
- Molecular formula
- C9H20
- Molecular weight
- 128.26
Names & synonyms
2,2-DIMETHYLHEPTANE1071-26-7Heptane, 2,2-dimethyl-3UIU4Z489XNSC-74181DTXSID0061454RefChem:1059136DTXCID4033055213-989-0trimethylhexaneHexane, trimethyl-2,2-Dimethyl heptane
Show more names
heptane,2,2-dimethyl-Dimethylheptane, 2,2-2,2-DIMETHYLHEPTANE 99%
NSC74181EINECS 213-989-0NSC 74181Heptane,2-dimethyl-2,2-dimethyl-heptaneUNII-3UIU4Z489XSCHEMBL55762SCHEMBL55763
Database identifiers
- CAS
1071-26-7、26447-41-6- PubChem CID
- 14062
- DTXSID
DTXSID0061454- UNII
- 3UIU4Z489X
- EC Number
- 213-989-0
- Nikkaji
- J100.620G
Properties
Computed structural properties
- XLogP
- 4.7
- Topological polar surface area
- 0 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 0
- Rotatable bonds
- 4
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 56.9
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- -113 °C · -113°C
- Boiling point
- 132.69 °C · 132.69°C
- Density
- 0.707 · 0.7070
- refractive index
- 1.3993 · 1.3993
- Water Solubility
- 359.2 ug/L · 359.2ug/L(temperature not stated)
- Henry's Law Constant
- 1.7 · 1.7×10-6 mol/(m3Pa) at 25℃, Yaws (2003)
- LogP
- 5.038 · 5.038 (est)
- FDA UNII
- 3 UIU4Z489X · 3UIU4Z489X
- EPA Substance Registry System
- 2 · 2,2-Dimethylheptane (1071-26-7)
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 & protection
Protective Action Criteria (PAC)
200 [ppm]
2200 [ppm]
13000 [ppm]
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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