Basic information
- CAS
110-11-2- Standard SMILES
CCCCCCCCOS(=O)(=O)O- InChIKey
UZZYXUGECOQHPU-UHFFFAOYSA-N- Molecular formula
- C8H18O4S
- Average molar mass
- 210.29 g/mol
- Monoisotopic mass
- 210.09258022
Overview
Octyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a kairomone and a Daphnia pulex metabolite. It is functionally related to an octan-1-ol. It is a conjugate acid of a n-octyl sulfate.
Names & identifiers
- Preferred name
- Sulfuric acid, monooctyl ester
- IUPAC
- octyl hydrogen sulfate
- English name
- octyl hydrogen sulphate
- Molecular formula
- C8H18O4S
- Molecular weight
- 210.29
Names & synonyms
Sulfuric acid, monooctyl esterEINECS 203-736-2RefChem:889905octyl hydrogen sulfate110-11-2Octyl hydrogen sulphateoctylsulfatOSFSCHEMBL148281SCHEMBL3383864CHEMBL1208322DTXSID7042433
Show more names
Sulfuric acid octyl estersulfuric acid monooctyl esterSulfuric acid hydrogen octyl ester
SCHEMBL16445039CHEBI:83122UZZYXUGECOQHPU-UHFFFAOYSA-NNS00007785Q27156650
Database identifiers
- CAS
110-11-2- PubChem CID
- 8885
- DTXSID
DTXSID7042433- ChEMBL
CHEMBL1208322- ChEBI
CHEBI:83122- EC Number
- 203-736-2
- Nikkaji
- J140.467I
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 72 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 193
Experimental & physicochemical properties
Collision Cross Section151.3 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID9036226]
Physicochemical properties
- Melting point
- 20.3 °C · 20.3 °C
- Boiling point
- 166.1 °C · 166.1 °C
- Density
- 0.9661 g/cm3 · 0.9661 g/cm3(Temp: 25 °C)
- pka
- -3.26 · -3.26±0.18(Predicted)
- EPA Substance Registry System
- Sulfuric acid, monooctyl ester (110-11-2)
- 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 InformationSulfuric acid, monooctyl ester: INACTIVE
Suppliers4 total
陕西缔都医药化工有限公司029-81024372 17792795018 · [email protected]
深圳振强药物研发有限公司+86-0755-66853366 +86-13670046396 · [email protected]
Alfa Chemistry+1-5166625404 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
Additional notes
DefinitionChEBI: Octyl hydrogen sulfate is an alkyl sulfate that is the sulfuric ester of octan-1-ol. It has a role as a Daphnia pulex metabolite and a kairomone. It is functionally related to an octan-1-ol. It is a conjugate acid of a n-octyl sulfate.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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