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140-39-6 molecular structure
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4-methylphenyl acetate

ChemBase ID: 103135
Molecular Formular: C9H10O2
Molecular Mass: 150.1745
Monoisotopic Mass: 150.06807956
SMILES and InChIs

SMILES:
CC(=O)Oc1ccc(C)cc1
Canonical SMILES:
CC(=O)Oc1ccc(cc1)C
InChI:
InChI=1S/C9H10O2/c1-7-3-5-9(6-4-7)11-8(2)10/h3-6H,1-2H3
InChIKey:
CDJJKTLOZJAGIZ-UHFFFAOYSA-N

Cite this record

CBID:103135 http://www.chembase.cn/molecule-103135.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methylphenyl acetate
IUPAC Traditional name
humibid
GGG
Synonyms
p-Cresyl acetate
p-Tolyl acetate
p-Tolyl acetate
p-CRESYL ACETATE
乙酸对甲酚酯
乙酸对甲苯酯
CAS Number
140-39-6
EC Number
205-413-1
MDL Number
MFCD00008703
PubChem SID
24901197
24857530
162090544
PubChem CID
8797
FEMA ID
3073
Council of Europe Number
226
Flavis Number
9.036

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 8797 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.093928  LogD (pH = 7.4) 2.093928 
Log P 2.093928  Molar Refractivity 42.2316 cm3
Polarizability 16.515587 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
210-211 °C(lit.) expand Show data source
Flash Point
194 °F expand Show data source
90 °C expand Show data source
Density
1.047 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.501(lit.) expand Show data source
Organoleptic
anise expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
AJ7570000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36/37/39 expand Show data source
S:36/37/39 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Purity
≥98% expand Show data source
99% expand Show data source
Grade
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3CO2C6H4CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150726 external link
Fragrance compound with strong floral odor.
MP Biomedicals - 05203924 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W307300 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 291390 external link
Packaging
5, 250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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