Disodium (Z)-4-(9-octadecenylamino)-4-oxo-2-sulphonatobutyrate
Basic information
- CAS
58353-68-7- Standard SMILES
CCCCCCCC/C=C\CCCCCCCCNC(=O)CC(C(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]- InChIKey
PLHAFYWVSVUQCQ-XXAVUKJNSA-L- Molecular formula
- C22H39NNa2O6S
- Average molar mass
- 491.6 g/mol
- Monoisotopic mass
- 491.2293477
Overview
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Names & identifiers
- Preferred name
- Disodium (Z)-4-(9-octadecenylamino)-4-oxo-2-sulphonatobutyrate
- IUPAC
- disodium;4-[[(Z)-octadec-9-enyl]amino]-4-oxo-2-sulfonatobutanoate
- English name
- disodium (Z)-4-(9-octadecenylamino)-4-oxo-2-sulphonatobutyrate
- Molecular formula
- C22H39NNa2O6S
- Molecular weight
- 491.5927
Names & synonyms
EINECS 275-014-558353-68-7Disodium (Z)-4-(9-octadecenylamino)-4-oxo-2-sulphonatobutyrate70904-60-8Butanoic acid, 4-[(9Z)-9-octadecen-1-ylamino]-4-oxosulfo-, sodium saltButanoic acid, 4-((9Z)-9-octadecenylamino)-4-oxosulfo-, disodium saltButanoic acid, 4-((9Z)-9-octadecen-1-ylamino)-4-oxosulfo-, sodium salt (1:2)EINECS 261-222-3Disodium (Z)-4-(9-octadecenylamino)-4-oxo-2(or 3)-sulphonatobutyrateEC 261-222-3NS000916634-[(Z)-9-Octadecenylamino]-4-oxo-2-[(sodiooxy)sulfonyl]butanoic acid sodium salt
Database identifiers
- CAS
58353-68-7、70904-60-8- PubChem CID
- 6436712
- EC Number
- 261-222-3、275-014-5
Properties
Computed structural properties
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 18
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 564
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H315 (82.5%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P354+P338, P317, P321, P332+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 126 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationREACH registered substance: Disodium (Z)-4-(9-octadecenylamino)-4-oxo-2(or 3)-sulphonatobutyrate (EC: 261-222-3)
Hazard Classes and CategoriesSkin Irrit. 2 (82.5%)
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationButanoic acid, 4-[(9Z)-9-octadecen-1-ylamino]-4-oxosulfo-, sodium salt (1:2): ACTIVE
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Related reactions
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Compound notes
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