CAS 813-72-9 2,2-Dimethylhexanoic Acid (HCID 163217)

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Basic information

CAS: 813-72-9
Standard SMILES: CCCCC(C)(C)C(=O)O
InChIKey: YTTWDTVYXAEAJA-UHFFFAOYSA-N
Molecular formula: C8H16O2
Average molar mass: 144.21 g/mol
Monoisotopic mass: 144.11502975

Overview

2,2-dimethyl-hexanoic acid is a medium-chain fatty acid.

Names & identifiers

Preferred name: 2,2-Dimethylhexanoic Acid
IUPAC: 2,2-dimethylhexanoic acid
English name: 2,2-DIMETHYLHEXANOIC ACID
Molecular formula: C8H16O2
Molecular weight: 144.21

Names & synonyms

2,2-Dimethylhexanoic acid813-72-9YTTWDTVYXAEAJA-UHFFFAOYSA-DTXSID00276526RefChem:441428DTXCID70208036671-451-4InChI=1/C8H16O2/c1-4-5-6-8(2,3)7(9)10/h4-6H2,1-3H3,(H,9,10)2,2-dimethyl-hexanoic acidHexanoic acid,2,2-dimethyl-MFCD00965097dimethylhexanoic acid

Show more names

NEOOCTANOIC ACID2,2-Dimethylcaproic acidBempedoic Acid Impurity 182,2-Dimethylhexanoicacid98%2,2-DimethylhexanoicAcid>Hexanoic acid, 2,2-dimethyl-2,2-Dimethylhexanoicacid,94%2,2-Dimethylhexanoic acid 98%

dimethyl-hexanoic acid2,2-Dimethylhexanoic acid #Hexanoic acid,2,2-Dimethyl-hexanoic Acid; ?,?-Dimethyl-caproic Acid; 2,2-Dimethylhexanoic AcidLMFA01020150FT-0609275SCHEMBL249872Hexanoic acid, 2,2-dimethyl-

Database identifiers

CAS: 813-72-9
PubChem CID: 163217

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 37.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 10
Formal charge: 0
Complexity: 116

Experimental & physicochemical properties

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]

Physicochemical properties

Melting point: -21.25 °C · -21.25°C (estimate)
Boiling point: 216 · 216-220°C
Density: 0 · 0,913 g/cm3
refractive index: 1.427 · 1.4270
Flash point: 216 · 216-220°C
storage temp.: Store at room temperature
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
pka: 4.86 · 4.86±0.45(Predicted)
form: clear liquid
color: Colorless to Almost colorless
BRN: 1749961 · 1749961
CAS DataBase Reference: 813 · 813-72-9(CAS DataBase Reference)
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H290 (11.1%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 9 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesMet. Corr. 1 (11.1%)

Safety data

ridadr: 3265
hs_code: 2915907098
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: Xi
hazard_note: Irritant
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard statements: H290-H314-H318
Precautionary statements: P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501-P260h-P301+P330+P331-P303+P361+P353-P305+P351+P338-P501a