3,5,5-Trimethylhexyl acrylate - CAS 45125-03-9

Catalog:	BB025772
Product Name:	3,5,5-Trimethylhexyl acrylate
CAS:	45125-03-9
Synonyms:	3,5,5-trimethylhexyl prop-2-enoate

Technical Data

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Computed Properties

IUPAC Name:	3,5,5-trimethylhexyl prop-2-enoate
Description:	3,5,5-Trimethylhexyl acrylate (CAS# 45125-03-9 ) is a useful research chemical.
Molecular Weight:	198.37
Molecular Formula:	C12H22O2
Canonical SMILES:	CC(CCOC(=O)C=C)CC(C)(C)C
InChI:	InChI=1S/C12H22O2/c1-6-11(13)14-8-7-10(2)9-12(3,4)5/h6,10H,1,7-9H2,2-5H3
InChI Key:	FIXKCCRANLATRP-UHFFFAOYSA-N
LogP:	3.17800

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Related Functional Groups

Carbonyl Compounds

[89908-23-6]
2-Propenoic acid, 2-(3',3'-dimethyl-6-nitrospiro[2H-1-benzopyran-2,2'-[2H]indol]-1'(3'H)-yl)ethyl ester
[87-88-7]
Chloranilic acid
[17746-05-3]
Undecanoyl chloride
[959574-98-2]
(3-Phenyl-1H-pyrazol-1-yl)acetic acid
[55441-25-3]
1-(2-Cyanophenyl)urea
[1006443-01-1]
1-(5-Nitropyridin-2-yl)-1H-pyrazole-3-carboxylic acid

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GHS Hazard Statement:	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]; H411 (100%): Toxic to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement:	P261, P264, P264+P265, P271, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501
Signal Word:	Warning

Complexity:	189
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	198.16197994
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	2
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	198.16197994
Rotatable Bond Count:	7
Topological Polar Surface Area:	26.3
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	4.1