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106-21-8 molecular structure
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3,7-dimethyloctan-1-ol

ChemBase ID: 107778
Molecular Formular: C10H22O
Molecular Mass: 158.28108
Monoisotopic Mass: 158.16706532
SMILES and InChIs

SMILES:
CC(C)CCCC(C)CCO
Canonical SMILES:
OCCC(CCCC(C)C)C
InChI:
InChI=1S/C10H22O/c1-9(2)5-4-6-10(3)7-8-11/h9-11H,4-8H2,1-3H3
InChIKey:
PRNCMAKCNVRZFX-UHFFFAOYSA-N

Cite this record

CBID:107778 http://www.chembase.cn/molecule-107778.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyloctan-1-ol
IUPAC Traditional name
3,7-dimethyloctan-1-ol
Synonyms
3,7-Dimethyl-1-octanol
3,7-DIMETHYL-1-OCTANOL
3,7-二甲基-1-辛醇
CAS Number
106-21-8
EC Number
203-374-5
MDL Number
MFCD00002936
Beilstein Number
1719638
PubChem SID
24901041
24865691
162093780
24858453
PubChem CID
7792
FEMA ID
2391
Council of Europe Number
75
Flavis Number
2.026

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7792 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.109798  H Acceptors
H Donor LogD (pH = 5.5) 3.1576347 
LogD (pH = 7.4) 3.1576347  Log P 3.1576347 
Molar Refractivity 49.6361 cm3 Polarizability 19.78336 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
98-99 °C/9 mmHg(lit.) expand Show data source
Flash Point
206.6 °F expand Show data source
97 °C expand Show data source
Density
0.828 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
n20/D 1.435 expand Show data source
n20/D 1.436(lit.) expand Show data source
Vapor Pressure
<0.01 mmHg ( 20 °C) expand Show data source
Vapor Density
5.4 (vs air) expand Show data source
Organoleptic
rose; sweet expand Show data source
RTECS
RH0900000 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
23-26-36 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
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.0% (GC) expand Show data source
Grade
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)2CH(CH2)3CH(CH3)CH2CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05205007 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W239100 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
4, 8 kg in poly drum
Sigma Aldrich - 305774 external link
Packaging
5, 100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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