3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester
Product Information
Molecular Formula
C18H28O3
Molecular Weight
292.42
Description
3,5-Bis(1,1-dimethylethyl)-4-hydroxybenzenepropanoic acid methyl ester (CAS# 6386-38-5 ) is a useful research chemical.
Synonyms
3,5-bis(1,1-dimethylethyl)-4-hydroxy-benzenepropanoicacimethyl ester; Benzenepropanoic acid, 3,5-bis(1,1-dimethylethyl)-4-hydroxy-, methyl ester; Hydrocinnamic acid, 3,5-di-tert-butyl-4-hydroxy-, methyl ester; ralox 35; methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propanoate; Methyl 3-(3,5-di-tert-butyl-4-hydroxyphenyl)propionate
IUPAC Name
methyl 3-(3,5-ditert-butyl-4-hydroxyphenyl)propanoate
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)CCC(=O)OC
InChI
InChI=1S/C18H28O3/c1-17(2,3)13-10-12(8-9-15(19)21-7)11-14(16(13)20)18(4,5)6/h10-11,20H,8-9H2,1-7H3
InChI Key
PXMJCECEFTYEKE-UHFFFAOYSA-N
Boiling Point
341.8 °C at 760 mmHg
Melting Point
60-67 °C
Flash Point
124.2°C
Purity
98 %
Density
1.006 g/cm3
Solubility
water, 2.462 mg/L @ 25 °C (est)
Appearance
White crystalline solid
Refractive Index
1.5
Safety Information
Hazards
H411:
Toxic to aquatic life with long-lasting effects.
Toxic to aquatic life with long-lasting effects.
Precautionary Statement
P273:
Avoid release to the environment.
P391:
Collect spillage.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Avoid release to the environment.
P391:
Collect spillage.
P501:
Dispose of contents/container in accordance with local/regional/national/international regulations.
Computed Properties
XLogP3
5
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
6
Exact Mass
292.20384475 g/mol
Monoisotopic Mass
292.20384475 g/mol
Topological Polar Surface Area
46.5Ų
Heavy Atom Count
21
Formal Charge
0
Complexity
325
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
Patents
| Publication Number | Title | Priority Date |
|---|---|---|
| EP-3839009-A1 | Liquid-crystalline medium and liquid-crystal display comprising the same | 2019-12-20 |
| US-2021189241-A1 | Liquid-crystalline medium and liquid-crystal display comprising the same | 2019-12-20 |
| US-2021139816-A1 | Process of reducing malodors on fabrics | 2019-11-08 |
| EP-3816264-A1 | Liquid crystal media comprising polymerisable compounds | 2019-10-29 |
| US-2021096431-A1 | Double Layer Liquid Crystal Device and Process of Manufacture | 2019-09-26 |
| EP-3792334-A1 | Liquid crystal mixture and liquid crystal display | 2019-09-16 |
| EP-3789470-A1 | Liquid crystal media comprising polymerisable compounds | 2019-09-03 |
| US-2021062107-A1 | Stabilized candle wax compositions | 2019-08-30 |
| WO-2021037877-A1 | Lc medium | 2019-08-30 |
| US-2021024826-A1 | Liquid-crystal display | 2019-07-23 |
