Basic information
- CAS
3586-39-8- Standard SMILES
CC(CC(=O)O)CC(C)(C)C(=O)O- InChIKey
DWFUTNJGNBYHNN-UHFFFAOYSA-N- Molecular formula
- C9H16O4
- Average molar mass
- 188.22 g/mol
- Monoisotopic mass
- 188.10485899
Overview
See also: 2,2,4(or 2,4,4)-Trimethylhexanedioic acid (annotation moved to).
Names & identifiers
- Preferred name
- 2,2,4-Trimethyladipic acid
- IUPAC
- 2,2,4-trimethylhexanedioic acid
- English name
- 2,2,4-trimethyladipic acid
- Molecular formula
- C9H16O4
- Molecular weight
- 188.22
Names & synonyms
2,2,4-Trimethylhexanedioic acid2,2,4-Trimethyladipic acidHexanedioic acid, 2,2,4-trimethyl-EINECS 222-719-0AK8Q66OEFLDTXSID60883992RefChem:80881DTXCID4010234672,2,4-TRIMETHYLADIPIC ACID, (+-)-2,4,4-TRIMETHYLADIPIC ACID, (+-)-222-719-02,4,4-Trimethyladipic acid
Show more names
3937-59-55Y446287YWUNII-5Y446287YW3586-39-82,2,4(Or 2,4,4)-trimethyladipic acid53445-37-7UNII-RP8211Y8B9EC 258-556-7
Database identifiers
- CAS
3586-39-8、53445-37-7- PubChem CID
- 103783
- DTXSID
DTXSID60883992- UNII
- AK8Q66OEFL
- EC Number
- 222-719-0、258-556-7
- Nikkaji
- J216.222I
Properties
Computed structural properties
- XLogP
- 1.3
- Topological polar surface area
- 74.6 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Melting point
- 113 · 113-114 °C
- Boiling point
- 339.7 · 339.7±15.0 °C(Predicted)
- Density
- 1.128 · 1.128±0.06 g/cm3(Predicted)
- pka
- 4.72 · 4.72±0.10(Predicted)
- FDA UNII
- 8 Q66OEFL · AK8Q66OEFL
- EPA Substance Registry System
- 2 · Hexanedioic acid, 2,2,4-trimethyl- (3586-39-8)
- 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
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P280, P305+P354+P338, and P317 (click each P-code to see the statement)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Regulatory InformationREACH registered substance: 2,2,4(or 2,4,4)-trimethyladipic acid (EC: 258-556-7)
Hazard Classes and CategoriesEye Dam. 1 (100%)
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHexanedioic acid, 2,2,4-trimethyl-: ACTIVE
Suppliers3 total
南京康满林化工实业有限公司025-83697070 13770331960 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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