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101-86-0 molecular structure
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(2E)-2-(phenylmethylidene)octanal

ChemBase ID: 110564
Molecular Formular: C15H20O
Molecular Mass: 216.3187
Monoisotopic Mass: 216.15141526
SMILES and InChIs

SMILES:
CCCCCC/C(=C\c1ccccc1)/C=O
Canonical SMILES:
CCCCCC/C(=C\c1ccccc1)/C=O
InChI:
InChI=1S/C15H20O/c1-2-3-4-6-11-15(13-16)12-14-9-7-5-8-10-14/h5,7-10,12-13H,2-4,6,11H2,1H3
InChIKey:
GUUHFMWKWLOQMM-UHFFFAOYSA-N

Cite this record

CBID:110564 http://www.chembase.cn/molecule-110564.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2E)-2-(phenylmethylidene)octanal
2-(phenylmethylidene)octanal
IUPAC Traditional name
hexyl cinnamic aldehyde
2-(phenylmethylene)octanal
Synonyms
(E)-2-benzylideneoctanal
alpha-Hexylcinnamaldehyde
α-Hexylcinnamaldehyde
α-HEXYLCINNAMIC ALDEHYDE
α-Hexyl cinnamaldehyde
2-(Phenylmethylidene)octanal
Hexyl cinnamaldehyde
α-己基肉桂醛
CAS Number
101-86-0
EC Number
202-983-3
MDL Number
MFCD00006989
PubChem SID
24901162
162096199
24857525
PubChem CID
1550884
CHEBI ID
55365
Chemspider ID
1267362
FEMA ID
2569
Wikipedia Title
Hexyl_cinnamaldehyde
Council of Europe Number
129
Flavis Number
5.041

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.595864  LogD (pH = 7.4) 4.595864 
Log P 4.595864  Molar Refractivity 69.4966 cm3
Polarizability 26.86258 Å3 Polar Surface Area 17.07 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
2.75 mg/L in water expand Show data source
Boiling Point
174-176 °C/15 mmHg(lit.) expand Show data source
308°C expand Show data source
Flash Point
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.95 g/mL expand Show data source
0.95 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.55(lit.) expand Show data source
Organoleptic
jasmine; lily; sweet expand Show data source
RTECS
GD6560000 expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
34-43-53 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314-H317 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Regulation Compliance
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
85% expand Show data source
Grade
Kosher expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Contains
0.075-0.300% BHT as stabilizer expand Show data source
0.3 ppm butylated hydroxyanisole as stabilizer expand Show data source
Linear Formula
C6H5CH=C[(CH2)5CH3]CHO expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W256900 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
5, 10 kg in poly drum
Sigma Aldrich - 291285 external link
Packaging
250 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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