3,6-Dimethyloctane-3,6-diol
Basic information
- CAS
78-65-9- Standard SMILES
CCC(C)(O)CCC(C)(O)CC- InChIKey
WMEDSSFYIKNTNG-UHFFFAOYSA-N- Molecular formula
- C10H22O2
- Average molar mass
- 174.28 g/mol
- Monoisotopic mass
- 174.16197994
Names & identifiers
- Preferred name
- 3,6-Dimethyloctane-3,6-diol
- IUPAC
- 3,6-dimethyloctane-3,6-diol
- English name
- 3,6-Dimethyl-3,6-octanediol
- Molecular formula
- C10H22O2
- Molecular weight
- 174.28
Names & synonyms
3,6-Dimethyloctane-3,6-diol78-65-93,6-Dimethyl-3,6-octanediolNSC 5614EINECS 201-130-2AI3-23140DTXSID90999257RefChem:91780DTXCID1014262323,6-Octanediol, 3,6-dimethyl-(8CI)3,6-Octanediol, 3,6-dimethyl-(8CI)(9CI)201-130-2
Show more names
DLandmeso(meres)Dimethyloctanedioldimeso3,6-dimethyl-3,6-octanediol, dl + meso3,6-Dimethyl-3,6-octanediol, di + meso, 97%3,6-Dimethyl-3,6-octanediol, (±) + meso, 97%
3,6-dimethyloctan-3,6-diolNSC56143,6-Octanediol, 3,6-dimethyl-3, 3,6-dimethyl-SCHEMBL1052050SCHEMBL4905112WMEDSSFYIKNTNG-UHFFFAOYSA-NNSC-5614
Database identifiers
- CAS
78-65-9- PubChem CID
- 95379
- DTXSID
DTXSID90999257- EC Number
- 201-130-2
- Nikkaji
- J192.569E
Properties
Computed structural properties
- XLogP
- 1.9
- Topological polar surface area
- 40.5 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 120
Physicochemical properties
- Melting point
- 45 · 45-48℃
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-36/37/39
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
- risk_code
- 36/37/38
- safety_code
- 26-36/37/39
Chemistry & industry
Upstream & downstream products
Downstream products
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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