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7541-49-3 molecular structure
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3,7,11,15-tetramethylhexadec-2-en-1-ol

ChemBase ID: 102696
Molecular Formular: C20H40O
Molecular Mass: 296.531
Monoisotopic Mass: 296.3079159
SMILES and InChIs

SMILES:
CC(C)CCCC(C)CCCC(C)CCC/C(=C/CO)/C
Canonical SMILES:
OC/C=C(/CCCC(CCCC(CCCC(C)C)C)C)\C
InChI:
InChI=1S/C20H40O/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-21/h15,17-19,21H,6-14,16H2,1-5H3
InChIKey:
BOTWFXYSPFMFNR-UHFFFAOYSA-N

Cite this record

CBID:102696 http://www.chembase.cn/molecule-102696.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7,11,15-tetramethylhexadec-2-en-1-ol
IUPAC Traditional name
3,7,11,15-tetramethylhexadec-2-en-1-ol
Synonyms
Phytol
3,7,11,15-Tetramethyl-2-hexadecen-1-ol
PHYTOL
PHYTOL, DIST
3,7,11,15-四甲基-2-十六碳烯-1-醇
叶绿醇
CAS Number
7541-49-3
150-86-7
EC Number
Z-7541493
416-120-5
205-776-6
MDL Number
MFCD00002919
Beilstein Number
1726098
PubChem SID
162088722
24902007
24848440
24887538
PubChem CID
5366244
FEMA ID
4196

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.33003  H Acceptors
H Donor LogD (pH = 5.5) 7.0385504 
LogD (pH = 7.4) 7.0385504  Log P 7.0385504 
Molar Refractivity 96.2373 cm3 Polarizability 38.01528 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
202-204 °C/10 mmHg(lit.) expand Show data source
Density
0.85 g/ml expand Show data source
0.85 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.463 expand Show data source
n20/D 1.463(lit.) expand Show data source
Organoleptic
balsam; floral expand Show data source
RTECS
TJ3490000 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
Download expand Show data source
Download expand Show data source
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
Allergens
no known allergens expand Show data source
Purity
≥90% (sum of enantiomers, GC) expand Show data source
≥97% expand Show data source
97% expand Show data source
Grade
NI expand Show data source
technical expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3[CH(CH3)(CH2)3]3C(CH3)=CHCH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102652 external link
1 ml = approx. 0.85 g
Sigma Aldrich - W502200 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum
Sigma Aldrich - 139912 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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