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101-85-9 molecular structure
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2-(phenylmethylidene)heptan-1-ol

ChemBase ID: 150413
Molecular Formular: C14H20O
Molecular Mass: 204.308
Monoisotopic Mass: 204.15141526
SMILES and InChIs

SMILES:
CCCCC/C(=C\c1ccccc1)/CO
Canonical SMILES:
CCCCC/C(=C\c1ccccc1)/CO
InChI:
InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3
InChIKey:
LIPHCKNQPJXUQF-UHFFFAOYSA-N

Cite this record

CBID:150413 http://www.chembase.cn/molecule-150413.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(phenylmethylidene)heptan-1-ol
IUPAC Traditional name
2-(phenylmethylidene)heptan-1-ol
Synonyms
2-Benzylidene-1-heptanol
α-Amylcinnamyl alcohol
2-(苯基亚甲基)庚醇
α-戊基肉桂醇
CAS Number
101-85-9
EC Number
202-982-8
MDL Number
MFCD00022004
Beilstein Number
3127316
PubChem SID
24900834
162244574
24888750
PubChem CID
5368491
FEMA ID
2065
Council of Europe Number
79
Flavis Number
2.03

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5368491 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.139156  H Acceptors
H Donor LogD (pH = 5.5) 3.8374476 
LogD (pH = 7.4) 3.8374476  Log P 3.8374476 
Molar Refractivity 65.8785 cm3 Polarizability 25.568794 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
141-143 °C/5 mmHg(lit.) expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
0.952 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.519(lit.) expand Show data source
Organoleptic
alcohol; jasmine expand Show data source
RTECS
MJ3280000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36 expand Show data source
Safety Statements
26 expand Show data source
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H319 expand Show data source
H319-H413 expand Show data source
GHS Precautionary statements
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
FDA 21 CFR (172.515) expand Show data source
Purity
≥85.0% (GC) expand Show data source
Grade
analytical standard expand Show data source
NI expand Show data source
Compostion
Amyl hydrocinnamyl alcohol, 50-75% expand Show data source
α-Amylcinnamyl alcohol, 25-50% expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
C6H5CH=C[(CH2)4CH3]CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W206504 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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