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5435-64-3 molecular structure
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3,5,5-trimethylhexanal

ChemBase ID: 138209
Molecular Formular: C9H18O
Molecular Mass: 142.23862
Monoisotopic Mass: 142.1357652
SMILES and InChIs

SMILES:
CC(CC=O)CC(C)(C)C
Canonical SMILES:
O=CCC(CC(C)(C)C)C
InChI:
InChI=1S/C9H18O/c1-8(5-6-10)7-9(2,3)4/h6,8H,5,7H2,1-4H3
InChIKey:
WTPYRCJDOZVZON-UHFFFAOYSA-N

Cite this record

CBID:138209 http://www.chembase.cn/molecule-138209.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,5,5-trimethylhexanal
IUPAC Traditional name
hexanal, 3,5,5-trimethyl-
Synonyms
3,5,5-Trimethylhexanal
3,5,5-三甲基己醛
CAS Number
5435-64-3
EC Number
226-603-0
MDL Number
MFCD00010441
PubChem SID
24901761
24858129
162232467
PubChem CID
21574
FEMA ID
3524
Council of Europe Number
10384
Flavis Number
5.116

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 21574 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.073763  H Acceptors
H Donor LogD (pH = 5.5) 2.5263653 
LogD (pH = 7.4) 2.5263653  Log P 2.5263653 
Molar Refractivity 43.7205 cm3 Polarizability 17.387396 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)
Boiling Point
67-68 °C/2.5 mmHg(lit.) expand Show data source
Flash Point
116.6 °F expand Show data source
47 °C expand Show data source
Density
0.817 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.421(lit.) expand Show data source
Organoleptic
earthy expand Show data source
RTECS
MN7820000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
UN Number
1989 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
3 expand Show data source
Risk Statements
10-36/37/38 expand Show data source
Safety Statements
16-26-36/37/39 expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H226-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 1989 3/PG 3 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95% expand Show data source
95% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
Linear Formula
(CH3)3CCH2CH(CH3)CH2CHO expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303550 external link
Packaging
100, 500 mL in glass bottle
Sigma Aldrich - W352403 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in steel drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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