Basic information
- Standard SMILES
CCCCCCCCCC(C)(C)C(=O)O- InChIKey
OTOBIMFBDYITLZ-UHFFFAOYSA-N- Molecular formula
- C13H26O2
- Average molar mass
- 214.34 g/mol
- Monoisotopic mass
- 214.19328007
Names & identifiers
- Preferred name
- Neotridecanoic acid
- IUPAC
- 2,2-dimethylundecanoic acid
- English name
- 2,2-DIMETHYLUNDECANOIC ACID
- Molecular formula
- C13H26O2
- Molecular weight
- 214.34
Names & synonyms
Neotridecanoic acid26403-14-5EINECS 247-672-3RefChem:165419247-672-32,2-dimethylundecanoic acid13005-29-3Undecanoic acid, 2,2-dimethyl-6HWN4J5E8K2,2-dimethyl-undecanoic acidSCHEMBL2346684SCHEMBL3270394
Show more names
ALPHA,ALPHA-DIMETHYLUNDECANOIC ACID
DTXSID10949299OTOBIMFBDYITLZ-UHFFFAOYSA-NAKOS012709573NS00124184
Database identifiers
- CAS
13005-29-3、26403-14-5- PubChem CID
- 33503
- DTXSID
DTXSID10949299- UNII
- 6HWN4J5E8K
- EC Number
- 106-446-3、247-672-3
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 9
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 173
Physicochemical properties
- Boiling point
- 177 · 177-178 °C(Press: 10 Torr)
- Density
- 0.901 · 0.901±0.06 g/cm3(Predicted)
- pka
- 4.87 · 4.87±0.49(Predicted)
Safety & regulation
GHS classification
GHS Classification
Danger
H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
P264+P265, P273, P280, P305+P354+P338, P317, and P501 (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
Hazard Classes and CategoriesEye Dam. 1 (100%)
Chemistry & industry
Suppliers2 total
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
杭州洁汉化工有限公司+86-571-86217390; +8618058761490 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Linked notes
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