Isooctanoic acid, calcium salt (2:1)
Basic information
- CAS
84777-61-7- Standard SMILES
CC(C)CCCCC(=O)[O-].CC(C)CCCCC(=O)[O-].[Ca+2]- InChIKey
OXQUUWINCOYVJL-UHFFFAOYSA-L- Molecular formula
- C16H30CaO4
- Average molar mass
- 326.48 g/mol
- Monoisotopic mass
- 326.1770003
Names & identifiers
- Preferred name
- Isooctanoic acid, calcium salt (2:1)
- IUPAC
- calcium bis(6-methylheptanoate)
- English name
- calcium(II) isooctanoate
- Molecular formula
- C16H30CaO4
- Molecular weight
- 326.485
Names & synonyms
84777-61-7Isooctanoic acid, calcium salt (2:1)EINECS 284-090-9RefChem:149654Calcium(II) isooctanoatecalcium 6-methylheptanoatecalcium;6-methylheptanoatecalcium isooctanoatestarbld0019343JLV79XYG9ZSCHEMBL6553769OXQUUWINCOYVJL-UHFFFAOYSA-L
Show more names
Calcium isocaprylateCalcium(II)isooctanoatIsooctanoic acid, calcium saltIsooctanoic acid,calcium salt (2:1)
AKOS015904422DB-369921CALCIUM(II) ISOOCTANOATE; ISOOCTANOIC ACID, CALCIUM SALT
Database identifiers
- CAS
84777-61-7- PubChem CID
- 174385
- UNII
- JLV79XYG9Z
- EC Number
- 284-090-9
Properties
Computed structural properties
- Topological polar surface area
- 80.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 8
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 91.9
Physicochemical properties
- EPA Substance Registry System
- Isooctanoic acid, calcium salt (84777-61-7)
- Hazard statements
- 413 · H413
- 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.
GHS classification
GHS Classification
This chemical does not meet GHS hazard criteria for 60% (3 of 5) of all reports.
H413 (40%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
P273, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory.
Hazard information
Regulatory InformationPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Hazard Classes and CategoriesAquatic Chronic 4 (40%)
Safety data
- tsca
- TSCA listed
- Hazard statements
- H413
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationIsooctanoic acid, calcium salt (2:1): ACTIVE
Suppliers
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Related reactions
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Compound notes
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