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624-24-8 molecular structure
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methyl pentanoate

ChemBase ID: 105094
Molecular Formular: C6H12O2
Molecular Mass: 116.15828
Monoisotopic Mass: 116.08372962
SMILES and InChIs

SMILES:
CCCCC(=O)OC
Canonical SMILES:
CCCCC(=O)OC
InChI:
InChI=1S/C6H12O2/c1-3-4-5-6(7)8-2/h3-5H2,1-2H3
InChIKey:
HNBDRPTVWVGKBR-UHFFFAOYSA-N

Cite this record

CBID:105094 http://www.chembase.cn/molecule-105094.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl pentanoate
IUPAC Traditional name
methyl valerate
Synonyms
METHYL VALERATE
Methyl pentanoate
VALERIC ACID METHYL ESTER
Methyl valerate
Mentholum valerianicum
Methyl pentanoate
Methyl valerate
Valeric acid methyl ester
甲基戊酸酯
戊酸甲酯
CAS Number
624-24-8
EC Number
210-838-0
MDL Number
MFCD00009478
Beilstein Number
1741905
PubChem SID
24848928
162092331
24901309
24890013
24890012
PubChem CID
12206
Chemspider ID
11706
FEMA ID
2752
Wikipedia Title
Methyl_pentanoate
Council of Europe Number
588
Flavis Number
9.182

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5122216  LogD (pH = 7.4) 1.5122216 
Log P 1.5122216  Molar Refractivity 31.2417 cm3
Polarizability 12.552849 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)
Melting Point
<25 °C expand Show data source
-91°C expand Show data source
Boiling Point
126 °C expand Show data source
126-128°C expand Show data source
128 °C(lit.) expand Show data source
Flash Point
22 °C expand Show data source
22°C(71°F) expand Show data source
71.6 °F expand Show data source
Density
0.875 g/mL at 25 °C(lit.) expand Show data source
0.88 g/ml expand Show data source
0.885 expand Show data source
0.89 g/cm3 expand Show data source
Refractive Index
1.3970 expand Show data source
n20/D 1.397 expand Show data source
n20/D 1.397(lit.) expand Show data source
n20/D 1.398 expand Show data source
Organoleptic
fruity; nutty expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
YV7750500 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
3272 expand Show data source
UN3272 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
Download expand Show data source
German water hazard class
2 expand Show data source
Hazard Class
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
10-20 expand Show data source
Safety Statements
7/9-16 expand Show data source
9-23-36-60 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H331 expand Show data source
H225-H332 expand Show data source
GHS Precautionary statements
P210-P241-P261-P303+P361+P353-P403+P235-P501A expand Show data source
P210-P261-P311 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 3272 3/PG 2 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
~99% expand Show data source
≥98.0% (GC) expand Show data source
≥99% expand Show data source
≥99.8% (GC) expand Show data source
99% expand Show data source
Grade
analytical standard expand Show data source
FG expand Show data source
Kosher expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)3CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02158784 external link
Purity: ~99%
1 ml = approx. 0.88 g
MP Biomedicals - 05225300 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W275204 external link
Packaging
1 kg in glass bottle
Packaged in glass bottles
1 sample in glass bottle
4, 9 kg in steel drum
Sigma Aldrich - 148997 external link
Packaging
100 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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