Home > Compound List > Compound details
3452-97-9 molecular structure
click picture or here to close

3,5,5-trimethylhexan-1-ol

ChemBase ID: 111493
Molecular Formular: C9H20O
Molecular Mass: 144.2545
Monoisotopic Mass: 144.15141526
SMILES and InChIs

SMILES:
CC(CCO)CC(C)(C)C
Canonical SMILES:
OCCC(CC(C)(C)C)C
InChI:
InChI=1S/C9H20O/c1-8(5-6-10)7-9(2,3)4/h8,10H,5-7H2,1-4H3
InChIKey:
BODRLKRKPXBDBN-UHFFFAOYSA-N

Cite this record

CBID:111493 http://www.chembase.cn/molecule-111493.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,5-trimethylhexan-1-ol
IUPAC Traditional name
isononyl alcohol
Synonyms
3,5,5-TRIMETHYL-1-HEXANOL TECHNICAL GRADE
3,5,5-Trimethyl-1-hexanol
3,5,5-三甲基-1-己醇
CAS Number
3452-97-9
EC Number
222-376-7
MDL Number
MFCD00036138
PubChem SID
24857200
24901641
162089613
PubChem CID
18938
FEMA ID
3324
Council of Europe Number
702
Flavis Number
2.055

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 18938 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 17.109787  H Acceptors
H Donor LogD (pH = 5.5) 2.5685446 
LogD (pH = 7.4) 2.5685446  Log P 2.5685446 
Molar Refractivity 44.9092 cm3 Polarizability 17.937511 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
193-194 °C(lit.) expand Show data source
Flash Point
176 °F expand Show data source
80 °C expand Show data source
Density
0.824 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.432(lit.) expand Show data source
Organoleptic
oily; herbaceous expand Show data source
European Hazard Symbols
Nature polluting Nature polluting (N) expand Show data source
Irritant Irritant (Xi) expand Show data source
UN Number
3082 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
9 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
36/38-51/53 expand Show data source
Safety Statements
26-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H373-H411 expand Show data source
GHS Precautionary statements
P273-P305 + P351 + P338 expand Show data source
RID/ADR
UN 3082 9/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥85% expand Show data source
85% expand Show data source
Grade
NI expand Show data source
TECHNICAL expand Show data source
technical grade expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
(CH3)3CCH2CH(CH3)CH2CH2OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05219489 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 289485 external link
Packaging
1 L in glass bottle
25 mL in glass bottle
Sigma Aldrich - W332402 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
8, 20 kg in poly drum

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle