5,5-Dimethylheptanoic acid
Basic information
- CAS
52146-21-1- Standard SMILES
CCC(C)(C)CCCC(=O)O- InChIKey
KJJOTMPRIAEKNN-UHFFFAOYSA-N- Molecular formula
- C9H18O2
- Average molar mass
- 158.24 g/mol
- Monoisotopic mass
- 158.13067981
Names & identifiers
- Preferred name
- 5,5-Dimethylheptanoic acid
- IUPAC
- 5,5-dimethylheptanoic acid
- English name
- 5,5-Dimethylheptanoic acid
- Molecular formula
- C9H18O2
- Molecular weight
- 158.24
Names & synonyms
5,5-DIMETHYLHEPTANOIC ACID52146-21-1DTXSID90659480RefChem:298419DTXCID006102295,5-DIMETHYLHEPTANOICACID5,5-Dimethyl heptanoic acidSCHEMBL15062352SCHEMBL20490032KJJOTMPRIAEKNN-UHFFFAOYSA-NCCA14621AKOS006277174
Show more names
Heptanoic acid, 5,5-dimethyl-
EN300-1196161
Database identifiers
- CAS
52146-21-1- PubChem CID
- 44558862
- DTXSID
DTXSID90659480- EC Number
- 992-508-2
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 5
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 128
Physicochemical properties
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
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
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P354+P338, P317, P321, P330, P332+P317, P362+P364, 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 CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Suppliers
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Related reactions
0 records
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Compound notes
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