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3549-23-3 molecular structure
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methyl 2-(4-tert-butylphenyl)acetate

ChemBase ID: 150122
Molecular Formular: C13H18O2
Molecular Mass: 206.28082
Monoisotopic Mass: 206.13067982
SMILES and InChIs

SMILES:
CC(C)(C)c1ccc(cc1)CC(=O)OC
Canonical SMILES:
COC(=O)Cc1ccc(cc1)C(C)(C)C
InChI:
InChI=1S/C13H18O2/c1-13(2,3)11-7-5-10(6-8-11)9-12(14)15-4/h5-8H,9H2,1-4H3
InChIKey:
HXVTYMWVMVKVTF-UHFFFAOYSA-N

Cite this record

CBID:150122 http://www.chembase.cn/molecule-150122.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-(4-tert-butylphenyl)acetate
IUPAC Traditional name
methyl 2-(4-tert-butylphenyl)acetate
Synonyms
Methyl 2-(4-(tert-butyl)phenyl)acetate
Methyl p-tert-butylphenylacetate
4-tert-Butylphenylacetic acid methyl ester
Methyl 4-tert-butylphenylacetate
4-tert-Butylphenylacetic acid Methyl ester
对叔丁基苯乙酸甲酯
4-叔丁基苯乙酸甲酯
CAS Number
3549-23-3
EC Number
222-602-4
MDL Number
MFCD00051913
Beilstein Number
2502880
PubChem SID
24901255
162244284
PubChem CID
605629
FEMA ID
2690
Council of Europe Number
577
Flavis Number
9.758

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.3019445  LogD (pH = 7.4) 3.3019445 
Log P 3.3019445  Molar Refractivity 60.8006 cm3
Polarizability 23.905254 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
106 °C/2 mmHg(lit.) expand Show data source
149-151°C/30mm expand Show data source
Flash Point
>100°C(212°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.994 expand Show data source
0.999 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4995 expand Show data source
n20/D 1.501(lit.) expand Show data source
Organoleptic
creamy; hyacinth; jasmine; green; rose expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
97% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
Linear Formula
(CH3)3CC6H4CH2CO2CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W269018 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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