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7540-53-6 molecular structure
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3,7-dimethyloct-6-en-1-yl pentanoate

ChemBase ID: 150121
Molecular Formular: C15H28O2
Molecular Mass: 240.38162
Monoisotopic Mass: 240.20893014
SMILES and InChIs

SMILES:
CCCCC(=O)OCCC(C)CCC=C(C)C
Canonical SMILES:
CCCCC(=O)OCCC(CCC=C(C)C)C
InChI:
InChI=1S/C15H28O2/c1-5-6-10-15(16)17-12-11-14(4)9-7-8-13(2)3/h8,14H,5-7,9-12H2,1-4H3
InChIKey:
PFOJEJPZUVQHEH-UHFFFAOYSA-N

Cite this record

CBID:150121 http://www.chembase.cn/molecule-150121.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyloct-6-en-1-yl pentanoate
IUPAC Traditional name
3,7-dimethyloct-6-en-1-yl pentanoate
Synonyms
Citronellyl valerate
戊酸香茅酯
CAS Number
7540-53-6
EC Number
231-416-2
MDL Number
MFCD00036548
PubChem SID
162244283
24901002
PubChem CID
61416
FEMA ID
2317
Council of Europe Number
469
Flavis Number
9.151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
W231703 external link Add to cart Please log in.
Data Source Data ID
PubChem 61416 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.782854  LogD (pH = 7.4) 4.782854 
Log P 4.782854  Molar Refractivity 73.4665 cm3
Polarizability 28.89051 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 10  Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
237 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
0.88 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.445(lit.) expand Show data source
Organoleptic
honey; herbaceous; rose 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-H413 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Purity
≥85% expand Show data source
Grade
NI expand Show data source
Linear Formula
CH3(CH2)3CO2CH2CH2CH(CH3)CH2CH2CH=C(CH3)2 expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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