2,2,6,6-Tetramethylheptane-3,5-dione, 98%

Name: 2,2,6,6-Tetramethylheptane-3,5-dione
Brand: Chempure

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CAS Number

1118-71-4

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IUPAC name	2,2,6,6-tetramethylheptane-3,5-dione
canonical smiles	CC(C)(C)C(=O)CC(=O)C(C)(C)C
inchi	InChI=1S/C11H20O2/c1-10(2,3)8(12)7-9(13)11(4,5)6/h7H2,1-6H3
inchi key	YRAJNWYBUCUFBD-UHFFFAOYSA-N
molecular formula	C11H20O2
synonyms	1118-71-4 2,2,6,6-Tetramethylheptane-3,5-dione Dipivaloylmethane 2,2,6,6-Tetramethyl-3,5-heptanedione 3,5-Heptanedione, 2,2,6,6-tetramethyl-

Computed Properties

Molecular Weight:	184.27 g/mol
XLogP3:	2.6
Hydrogen Bond Donor Count:	0
Hydrogen Bond Acceptor Count:	2
Rotatable Bond Count:	4
Exact Mass:	184.146329876 g/mol
Monoisotopic Mass:	184.146329876 g/mol
Topological Polar Surface Area:	34.1 Å²
Heavy Atom Count:	13
Formal Charge:	0
Complexity:	189
Isotope Atom Count:	0
Defined Atom Stereocenter Count:	0
Undefined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
Covalently-Bonded Unit Count:	1
Compound Is Canonicalized:	Yes

hazard signal	Warning
hazard classes and categories	Acute Tox. 4 (93.33%) Skin Irrit. 2 (13.33%) Eye Irrit. 2A (13.33%) STOT SE 3 (22.22%)
precautionary statement codes	P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
hazard statements	H302 (93.33%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (13.33%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (13.33%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (22.22%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
hazards summary	May cause irritation. Toxic by ingestion. See 2-Undecanone.

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Product No: BA1380

2,2,6,6-Tetramethylheptane-3,5-dione, 98%

Product No: BA1380

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