3-Chloro-3-methylheptane

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Basic information

CAS: 5272-02-6
Standard SMILES: CCCCC(C)(Cl)CC
InChIKey: XGAHNVWATDXDPG-UHFFFAOYSA-N
Molecular formula: C8H17Cl
Average molar mass: 148.67 g/mol
Monoisotopic mass: 148.1018782

Names & identifiers

Preferred name: 3-Chloro-3-methylheptane
IUPAC: 3-chloro-3-methylheptane
English name: 3-Chloro-3-methylheptane
Molecular formula: C8H17Cl
Molecular weight: 148.67

Names & synonyms

3-Chloro-3-methylheptaneHeptane, 3-chloro-3-methyl-5272-02-6DTXSID40967168RefChem:93412DTXCID401394771XGAHNVWATDXDPG-UHFFFAOYSA-N3-chloro-3-methyl-heptaneSCHEMBL7872323SCHEMBL7872325AKOS006275093

Database identifiers

CAS: 5272-02-6
PubChem CID: 138445
DTXSID: DTXSID40967168
Nikkaji: J191.530D

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 0 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 0
Rotatable bonds: 4
Heavy atoms: 9
Formal charge: 0
Complexity: 71

Experimental & physicochemical properties

SpringerMaterials PropertiesSurface tension

Physicochemical properties

Melting point: -41.9 °C · -41.9°C (estimate)
Boiling point: 178.66 °C · 178.66°C (estimate)
Density: 0.8764 · 0.8764
refractive index: 1.4317 · 1.4317

Chemistry & industry

Upstream & downstream products

Upstream raw materials

Related reactions

3 records

New reaction record

HRID 295472As reactantTraining data from https://doi.org/10.1039/C8SC04228D (8/10)

HRID 1638244As reactantuspto-grants-1989_11

HRID 2073411As reactantuspto-grants-1990_04

Compound notes

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