Basic information
- CAS
29662-90-6- Standard SMILES
CCCCCCC(C)(C)C(=O)O- InChIKey
IKNDGHRNXGEHTO-UHFFFAOYSA-N- Molecular formula
- C10H20O2
- Average molar mass
- 172.26 g/mol
- Monoisotopic mass
- 172.14632988
Names & identifiers
- Preferred name
- 2,2-Dimethyloctanoic acid
- IUPAC
- 2,2-dimethyloctanoic acid
- English name
- 2,2-Dimethyloctanoic acid
- Molecular formula
- C10H20O2
- Molecular weight
- 172.26
Names & synonyms
Show more names
Database identifiers
- CAS
29662-90-6- PubChem CID
- 62847
- DTXSID
DTXSID0058356- UNII
- 5RV14V52PN
- EC Number
- 980-158-3
- Nikkaji
- J283.209G
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
Physicochemical properties
- Boiling point
- 262.98 °C · 262.98°C (estimate)
- Density
- 0.9047 · 0.9047 (rough estimate)
- refractive index
- 1.4175 · 1.4175 (estimate)
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Oil
- pka
- 4.86 · 4.86±0.45(Predicted)
- color
- Colourless
- FDA UNII
- 5 RV14V52PN · 5RV14V52PN
- EPA Substance Registry System
- 2 · Octanoic acid, 2,2-dimethyl- (29662-90-6)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
GHS classification
GHS Classification
Danger
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Health Hazards
Irritating to the eyes, nose, throat, upper respiratory tract, and skin. Inhalation may be fatal as a result of spasm, inflammation and edema of the larynx and bronchi, chemical pneumonitis, and pulmonary edema. Symptoms of exposure may include burning sensation, coughing, wheezing, laryngitis, shortness of breath, headache, nausea, and vomiting. (USCG, 1999)
Reactivity Profile
2,2-DIMETHYL OCTANOIC ACID reacts exothermically with bases. May corrode or dissolve iron, steel, and aluminum parts and containers. May react with active metals to form gaseous hydrogen and a metal salt. Reacts with cyanide salts to generate gaseous hydrogen cyanide. Reacts with diazo compounds, dithiocarbamates, isocyanates, mercaptans, nitrides, and sulfides to generate flammable and/or toxic gases and heat. Reacts with sulfites, nitrites, thiosulfates (to give H2S and SO3), dithionites (SO2), to generate flammable and/or toxic gases and heat. Reacts with carbonates and bicarbonates to generate a harmless gas (carbon dioxide) but some heat. Exothermically oxidized by strong oxidizing agents and reduced by strong reducing agents to give a range of products. May initiate polymerization reactions or catalyze other chemical reactions.
Safety & protection
First Aid
INHALATION: Remove victim to fresh air. If breathing has stopped, give artificial respiration. If breathing is difficult, give oxygen.;EYES: Hold eyelids open, flush with running water for at least 15 minutes.;SKIN: Remove contaminated clothing and shoes, flush affected areas with plenty of water.;INGESTION: Do nothing except keep victim warm. DO NOT INDUCE VOMITING. Call a physician. (USCG, 1999)
Regulatory information
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
Uses2,2-Dimethyloctanoic Acid is used in biological studies as benzyl dimethyloctanoate metabolite of sewage bacteria.
General DescriptionColorless liquid with a burning, rancid odor. Floats on water.
Suppliers4 total
Related reactions
Compound notes
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