CAS 926-36-3 4,4-Dimethylpentanal (HCID 11062343)

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Basic information

CAS: 926-36-3
Standard SMILES: CC(C)(C)CCC=O
InChIKey: DZWACSVTJIDBDB-UHFFFAOYSA-N
Molecular formula: C7H14O
Average molar mass: 114.19 g/mol
Monoisotopic mass: 114.10446507

Names & identifiers

Preferred name: 4,4-Dimethylpentanal
IUPAC: 4,4-dimethylpentanal
English name: Pentanal, 4,4-dimethyl-
Molecular formula: C7H14O
Molecular weight: 114.19

Names & synonyms

4,4-dimethylpentanal926-36-3DTXSID00453698RefChem:285048DTXCID30404517852-273-84,4-Dimethylpentanal (Technical Grade)4,4-dimethyl pentanal4,4-dimethyl-pentan-1-alSCHEMBL269536SCHEMBL269537SCHEMBL318444

Show more names

Pentanal, 4,4-dimethyl-4,4-Dimethylvaleraldehyde

SCHEMBL4057839SCHEMBL18342507AKOS013286194EN300-179328

Database identifiers

CAS: 926-36-3
PubChem CID: 11062343
DTXSID: DTXSID00453698
EC Number: 852-273-8
Nikkaji: J1.466.493I

Properties

Computed structural properties

XLogP: 1.7
Topological polar surface area: 17.1 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 1
Rotatable bonds: 3
Heavy atoms: 8
Formal charge: 0
Complexity: 68

Physicochemical properties

Boiling point: 136 · 136-137 °C
Density: 0.807 · 0.807±0.06 g/cm3(Predicted)
solubility: Chloroform (Slightly), Ethyl Acetate (Slightly)
form: Oil
color: Colourless
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Warning
Hazard statements: 335 · H335-H226-H315-H319
Precautionary statements: 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P271, P280, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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

Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2A (100%)；STOT SE 3 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07,GHS02
Hazard statements: H335-H226-H315-H319
Precautionary statements: P264-P280-P305+P351+P338-P337+P313P-P264-P280-P302+P352-P321-P332+P313-P362