2,2-Dimethyloctanoic acid

HCID 62847

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

2,2-Dimethyloctanoic acidOctanoic acid, 2,2-dimethyl-2,2-dimethyl octanoic acidUNII-5RV14V52PN5RV14V52PNDTXSID0058356.ALPHA.,.ALPHA.-DIMETHYLOCTANOIC ACIDRefChem:810972,2,-dimethyl octanoic acidalpha,alpha-dimethyloctanoic acidDTXCID40320872,2-DIMETHYLCAPRYLIC ACID
Show more names
Butyl Parahydroxybenzoate Impurity 1 (Butyl Parahydroxybenzoate EP Impurity A)
29662-90-62,2-Dimethyloctanoicacid2,2-Dimethyloctanoic Acid; a,a-Dimethyloctanoic Acid; 2,2-Dimethyl-Octanoic Acid;2,2-Dimethyloctanoic acid #SCHEMBL284791EBA66290AKOS012034274AT41178

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

Experimental & physicochemical properties

Physical Description2,2-dimethyl octanoic acid is a colorless liquid with a burning, rancid odor. Floats on water. (USCG, 1999)

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)

Safety & regulation

GHS classification

GHS Classification · 5 items

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

Regulatory InformationOctanoic acid, 2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard
Health Hazards · 1 item

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)

Reactive GroupAcids, Carboxylic
Reactivity Profile · 1 item

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.

Air and Water ReactionsNo rapid reaction with air. No rapid reaction with water.
Hazard Classes and CategoriesSkin Irrit. 2 (100%);Eye Dam. 1 (100%);STOT SE 3 (100%)

Safety & protection

Fire FightingFire Extinguishing Agents: CO2, dry chemical, foam, or water spray. (USCG, 1999)
First Aid · 1 item

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)

Nonfire Spill ResponseNeutralizing Agents for Acids and Caustics: Caustic soda, soda ash, lime (USCG, 1999)
Personal Protective Equipment (PPE)Approved respirator, chemical resistant gloves, chemical safety gloves, other protective clothing. (USCG, 1999)

Regulatory information

Regulatory InformationOctanoic acid, 2,2-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard

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

安耐吉化学&3A(安徽泽升科技有限公司)021-58432009 400-005-6266 · [email protected]
艾吉析科技(上海)有限公司17721401538;17717235263 17721401538 · [email protected]
上海修时生物医药有限公司15002184385 15021598081 15002184385 · [email protected]
烟台盛凯伦化学科技有限公司开发区第一分公司13356901049 · [email protected]

Related reactions

3 records

Compound notes

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