Monopentyl sulfate
Basic information
- CAS
110-92-9- Standard SMILES
CCCCCOS(=O)(=O)O- InChIKey
ZIRHAFGGEBQZKX-UHFFFAOYSA-N- Molecular formula
- C5H12O4S
- Average molar mass
- 168.21 g/mol
- Monoisotopic mass
- 168.04563003
Overview
1-pentanol sulfate is a sulfur oxoacid derivative.
Names & identifiers
- Preferred name
- Monopentyl sulfate
- IUPAC
- pentyl hydrogen sulfate
- English name
- Pentylsulfate
- Molecular formula
- C5H12O4S
- Molecular weight
- 168.21
Names & synonyms
Monopentyl sulfatepentyl hydrogen sulfate110-92-9Pentyl sulfateAmylosulfuric AcidSulfuric acid, monopentyl esterT5D5NH8DMRAmylschwefelsaureUNII-T5D5NH8DMRSCHEMBL126129SCHEMBL3382443SCHEMBL8756782
Show more names
PentylsulfateSulfuric acid pentyl esterSulfuric acid hydrogen pentyl ester
CHEMBL2111075SCHEMBL16445651DTXSID70149091CHEBI:234457
Database identifiers
- CAS
110-92-9- PubChem CID
- 68398
- DTXSID
DTXSID70149091- ChEMBL
CHEMBL2111075- ChEBI
CHEBI:234457- UNII
- T5D5NH8DMR
- Nikkaji
- J140.457A
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 155
Physicochemical properties
- Boiling point
- 117 °C · 117 °C(Press: 2.5 Torr)
- Density
- 1.0265 g/cm3 · 1.0265 g/cm3(Temp: 25 °C)
- pka
- -3.31 · -3.31±0.18(Predicted)
- FDA UNII
- 5 D5NH8DMR · T5D5NH8DMR
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Related reactions
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Compound notes
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