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10032-13-0 molecular structure
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hexyl 3-methylbutanoate

ChemBase ID: 109779
Molecular Formular: C11H22O2
Molecular Mass: 186.29118
Monoisotopic Mass: 186.16197994
SMILES and InChIs

SMILES:
CCCCCCOC(=O)CC(C)C
Canonical SMILES:
CCCCCCOC(=O)CC(C)C
InChI:
InChI=1S/C11H22O2/c1-4-5-6-7-8-13-11(12)9-10(2)3/h10H,4-9H2,1-3H3
InChIKey:
RSDDTPVXLMVLQE-UHFFFAOYSA-N

Cite this record

CBID:109779 http://www.chembase.cn/molecule-109779.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
hexyl 3-methylbutanoate
IUPAC Traditional name
hexyl 3-methylbutanoate
Synonyms
HEXYL ISOVALERATE
Hexyl 3-methylbutanoate
Hexyl isovalerate
3-甲基丁酸己酯
异戊酸己酯
CAS Number
10032-13-0
10632-13-0
EC Number
233-105-7
MDL Number
MFCD00048883
Beilstein Number
1759161
PubChem SID
24889184
24901741
162096305
PubChem CID
61455
FEMA ID
3500
Council of Europe Number
10692
Flavis Number
9.529

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 61455 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5677083  LogD (pH = 7.4) 3.5677083 
Log P 3.5677083  Molar Refractivity 54.2649 cm3
Polarizability 21.753212 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
215 °C(lit.) expand Show data source
Flash Point
190.4 °F expand Show data source
88 °C expand Show data source
Density
0.857 g/mL at 20 °C(lit.) expand Show data source
0.857 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.418(lit.) expand Show data source
n20/D 1.419 expand Show data source
Organoleptic
apple expand Show data source
RTECS
EK7908500 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
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥99% expand Show data source
≥99.7% (GC) expand Show data source
Grade
analytical standard expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
(CH3)2CHCH2CO2(CH2)5CH3 expand Show data source
(CH3)2CHCH2COO(CH2)5CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05212558 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W350001 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
4 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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