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100863-37-4 molecular structure
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1-(3-methoxyphenyl)heptan-1-one

ChemBase ID: 130608
Molecular Formular: C14H20O2
Molecular Mass: 220.3074
Monoisotopic Mass: 220.14632988
SMILES and InChIs

SMILES:
CCCCCCC(=O)c1cccc(c1)OC
Canonical SMILES:
CCCCCCC(=O)c1cccc(c1)OC
InChI:
InChI=1S/C14H20O2/c1-3-4-5-6-10-14(15)12-8-7-9-13(11-12)16-2/h7-9,11H,3-6,10H2,1-2H3
InChIKey:
FIRIFBOVXOXLTG-UHFFFAOYSA-N

Cite this record

CBID:130608 http://www.chembase.cn/molecule-130608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-methoxyphenyl)heptan-1-one
IUPAC Traditional name
1-(3-methoxyphenyl)heptan-1-one
Synonyms
1-(3-Methoxyphenyl)-1-heptanone
1-(3-甲氧苯基)庚-1-酮
3-庚酰苯甲醚
1-(3-甲氧苯基)-1-庚酮
CAS Number
100863-37-4
MDL Number
MFCD08276976
PubChem SID
24883717
162224886
PubChem CID
14292928

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
649899 external link Add to cart Please log in.
Data Source Data ID
PubChem 14292928 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.005606  H Acceptors
H Donor LogD (pH = 5.5) 3.8520327 
LogD (pH = 7.4) 3.8520327  Log P 3.8520327 
Molar Refractivity 65.9549 cm3 Polarizability 25.795376 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
139-144 °C/0.5 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3082 expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
22-36-51/53 expand Show data source
Safety Statements
26-36/37-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H319-H411 expand Show data source
GHS Precautionary statements
P273-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
RID/ADR
UN 3082 9/PG 3 expand Show data source
Purity
97% expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 649899 external link
包装
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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