Basic information
- CAS
597-90-0- Standard SMILES
CCCC(O)(CC)CCC- InChIKey
GNROHGFUVTWFNG-UHFFFAOYSA-N- Molecular formula
- C9H20O
- Average molar mass
- 144.25 g/mol
- Monoisotopic mass
- 144.15141526
Names & identifiers
- Preferred name
- 4-Ethyl-4-heptanol
- IUPAC
- 4-ethylheptan-4-ol
- English name
- 4-Ethyl-4-heptanol
- Molecular formula
- C9H20O
- Molecular weight
- 144.25
Names & synonyms
4-Ethyl-4-heptanol4-Heptanol, 4-ethyl-NSC 174073DTXSID1060500RefChem:98877DTXCID9042673GNROHGFUVTWFNG-UHFFFAOYSA-N597-90-04-ethylheptan-4-olNSC1740734-ethyl-heptan-4-olSCHEMBL309174
Show more names
4-ethyl-4-heptano
SCHEMBL1679312SCHEMBL3167130AKOS006273809NSC-174073
Database identifiers
- CAS
597-90-0- PubChem CID
- 69013
- DTXSID
DTXSID1060500- Nikkaji
- J96.510C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 20.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 72.8
Experimental & physicochemical properties
SpringerMaterials PropertiesBoiling point
Physicochemical properties
- Melting point
- 6.15 °C · 6.15°C (estimate)
- Boiling point
- 179.5 °C · 179.5°C
- Density
- 0.831 · 0.8310
- refractive index
- 1.432 · 1.4320
- pka
- 15.38 · 15.38±0.29(Predicted)
- Henry's Law Constant
- 5.7 · 5.7×10-2 mol/(m3Pa) at 25℃, Yaws (2003)
- EPA Substance Registry System
- 4 · 4-Heptanol, 4-ethyl- (597-90-0)
- 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 Information4-Heptanol, 4-ethyl-: INACTIVE
Suppliers3 total
成都格里迈特医药技术有限公司17308078590; 15928855497 · [email protected]
杭州陶瑞生物科技有限公司QQ1259737804 15268198094 · [email protected]
珠海奥博凯生物医药技术有限公司400-0628126 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…