Neodecanoic acid

HCID 62817CAS 24353-79-5

Basic information

Standard SMILES
CCC(C)(CCC(C)C)C(=O)O
InChIKey
PKJSRUTWBDIWAR-UHFFFAOYSA-N
Molecular formula
C10H20O2
Average molar mass
172.26 g/mol
Monoisotopic mass
172.14632988

Overview

Neodecanoic acid is a colorless liquid. (USCG, 1999)

Names & identifiers

Preferred name
Neodecanoic acid
IUPAC
2-ethyl-2,5-dimethylhexanoic acid
English name
2,5-dimethyl-2-ethylhexanoic acid
Molecular formula
C10H20O2
Molecular weight
172.26

Names & synonyms

Topper 5EWiltz 65DTXSID7027916RefChem:82937SHINA 102-ethyl-2,5-dimethylhexanoic acid24353-79-52,5-Dimethyl-2-ethylhexanoic acidHexanoic acid,2-ethyl-2,5-dimethyl-RVD8OZJ00DHexanoic acid, 2-ethyl-2,5-dimethyl-(+/-)-2,5-Dimethyl-2-ethylhexanoic acid
Show more names
2,5-dimethyl-2-ethylhexanoicacid
Caswell No. 365AUNII-RVD8OZJ00DNew decanoate2,5-Dimethyl-2-ethylhexanoic Acid; 2-Ethyl-2,5-dimethylhexanoic Acid; 2-Ethyl-2,5-dimethyl-Hexanoic AcidEINECS 248-093-9EPA Pesticide Chemical Code 097501NEO-DECANOICACIDDSSTox_CID_7916

Database identifiers

CAS
24353-79-5、26896-20-8
PubChem CID
62817
DTXSID
DTXSID1058341
ChEMBL
CHEMBL3188877
UNII
RVD8OZJ00D
EC Number
248-093-9

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
37.3 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
2
Rotatable bonds
5
Heavy atoms
12

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Organic Acids
LogP3.6 (calculated)
Density · 2 items

0.92 (USCG, 1999) - Less dense than water; will float

Relative density (water = 1): 0.91

Viscosity45 mm²/s at 20 °C
SolubilitySolubility in water, g/100ml at 25 °C: 0.025 (very poor)
Flash Point · 2 items

201 °F (USCG, 1999)

94 °C c.c.

Physicochemical properties

Boiling point
262.1 · 262.1±8.0 °C(Predicted)
Density
0.913 · 0.913±0.06 g/cm3(Predicted)
storage temp.
Room Temperature
solubility
Chloroform, Methanol
form
Oil
pka
4.86 · 4.86±0.50(Predicted)

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 41.8% (499 of 1195) of reports.

Danger

H302 (12.8%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 1195 reports by companies from 14 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Neodecanoic acid

Neodecanoic acid is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Neodecanoic acid are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

REACH registered substance: Neodecanoic acid (EC: 248-093-9)

Neodecanoic acid: Does not have an individual approval but may be used under an appropriate group standard

Other Safety InformationIMAP assessments - Neodecanoic acid: Environment tier I assessment
Fire Hazards · 2 items

Special Hazards of Combustion Products: Flammable toxic gas may be released, if thermally decomposed. (USCG, 1999)

Combustible. Above 94 °C explosive vapour/air mixtures may be formed.

Health HazardsIrritating to eyes and respiratory tract in high concentrations. May cause hair disorder or damage. (USCG, 1999)
Hazards Summary · 1 item

Causes eye but not skin irritation in rabbits; Not a skin sensitizer in guinea pigs; Changes in blood chemistry and histopathological changes of the thyroid, liver, and kidney observed in 3-month oral study of rats; No adverse effects observed in 3-generation study of rats at doses up to 1,500 ppm dietary; [IUCLID] A moderate skin and eye irritant in rabbits; [EPA ChAMP: Hazard Characterization] Causes severe skin irritation and serious eye injury; Brief contact can causes second- and third-degree skin burns; Vapors or mist causes severe eye and throat irritation and may cause injury to the eye and lung; [CHRIS] May cause irritation; [ExxonMobil MSDS]

Reactive GroupAcids, Carboxylic

Safety & protection

Fire Fighting · 2 items

Fire Extinguishing Agents: Water spray, alcohol foam or dry chemical. (USCG, 1999)

Use water spray, foam, powder, carbon dioxide. In case of fire: keep drums, etc., cool by spraying with water.

First Aid Measures · 4 items

Fresh air, rest.

Rinse and then wash skin with water and soap.

Rinse with plenty of water (remove contact lenses if easily possible).

Do NOT induce vomiting. Seek medical attention if you feel unwell.

First AidINHALATION: Use proper respiratory protection. Remove the victim from the exposure. Administer artificial respiration if breathing stops. Keep at rest. Call for prompt medical attention.
Safe StorageSeparated from strong oxidants. Ventilation along the floor. Store in an area without drain or sewer access.
Nonfire Spill ResponseNeutralizing Agents for Acids and Caustics: Sodium bicarbonate or lime. (USCG, 1999)
Spillage Disposal · 1 item

Personal protection: filter respirator for organic gases and vapours adapted to the airborne concentration of the substance. Do NOT let this chemical enter the environment. Collect leaking liquid in sealable plastic containers. Absorb remaining liquid in sand or inert absorbent. Then store and dispose of according to local regulations.

Toxicology

Adverse EffectsDermatotoxin - Skin burns.
Signs and SymptomsRedness.
ICSC Environmental DataThe substance is harmful to aquatic organisms.
Toxicity DataLC50 (rat) > 3,000 mg/m3/6hr

Safety data

Signal word
Warning
Symbol(GHS)
GHS07
Hazard statements
H302-H315-H319-H335
Precautionary statements
P280-P305+P351+P338

Chemistry & industry

Uses & manufacturing

Uses · 2 items

A mixture of di- substituted saturated decanoic acids; Used as a pre-harvest desiccant for onion foliage; [ChemIDplus] Used as an intermediate in the chemical industry; [IUCLID] Permitted for use as an inert ingredient in non-food pesticide products; [EPA]

Farming (Pesticides) [Category: Industry]

U.S. Production2023: 50,000,000 - <100,000,000 lb
Consumer UsesDrier
Industry UsesCatalyst
Household ProductsInformation on 1 consumer products that contain 2,5-Dimethyl-2-ethylhexanoic acid in the following categories is provided:
General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Neodecanoic acid: ACTIVE

Applications

Uses2,5-Dimethyl-2-ethylhexanoic Acid is used in biological studies to evaluate environmental chemicals for estrogenicity.

Upstream & downstream products

Suppliers50 total

郑州阿尔法化工有限公司+86-18530059196 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
南通润丰石油化工有限公司66017690 19952660367 · [email protected]
武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

Related reactions

0 records

No reaction records under the current filter.

Linked notes

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