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27593-23-3 molecular structure
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6-pentyl-2H-pyran-2-one

ChemBase ID: 85332
Molecular Formular: C10H14O2
Molecular Mass: 166.21696
Monoisotopic Mass: 166.09937969
SMILES and InChIs

SMILES:
o1c(=O)cccc1CCCCC
Canonical SMILES:
CCCCCc1cccc(=O)o1
InChI:
InChI=1S/C10H14O2/c1-2-3-4-6-9-7-5-8-10(11)12-9/h5,7-8H,2-4,6H2,1H3
InChIKey:
MAUFTTLGOUBZNA-UHFFFAOYSA-N

Cite this record

CBID:85332 http://www.chembase.cn/molecule-85332.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-pentyl-2H-pyran-2-one
IUPAC Traditional name
6-pentylpyran-2-one
Synonyms
6-pentyl-2H-pyran-2-one
5-Hydroxy-2,4-decadienoic acid γ-lactone
6-Amyl-α-pyrone
5-羟基-2,4-癸二烯酸γ-内酯
6-戊基-α-2H-吡喃-2-酮
CAS Number
27593-23-3
EC Number
248-552-3
MDL Number
MFCD00047551
PubChem SID
162072448
24901845
PubChem CID
33960
FEMA ID
3696
Council of Europe Number
10967
Flavis Number
10.031

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 33960 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.8043237  LogD (pH = 7.4) 2.8043237 
Log P 2.8043237  Molar Refractivity 50.2416 cm3
Polarizability 18.699652 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
93°C/3mm expand Show data source
Flash Point
113 °C expand Show data source
146°C expand Show data source
235.4 °F expand Show data source
Density
1.004 g/mL at 25 °C(lit.) expand Show data source
1.01 expand Show data source
Refractive Index
1.505 expand Show data source
n20/D 1.505(lit.) expand Show data source
Organoleptic
almond; coconut; mushroom; sweet expand Show data source
Storage Warning
Irritant/Air Sensitive/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥96% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Empirical Formula (Hill Notation)
C10H14O2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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