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54947-74-9 molecular structure
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4-methyloctanoic acid

ChemBase ID: 7867
Molecular Formular: C9H18O2
Molecular Mass: 158.23802
Monoisotopic Mass: 158.13067982
SMILES and InChIs

SMILES:
O=C(O)CCC(C)CCCC
Canonical SMILES:
CCCCC(CCC(=O)O)C
InChI:
InChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey:
LEGGANXCVQPIAI-UHFFFAOYSA-N

Cite this record

CBID:7867 http://www.chembase.cn/molecule-7867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-methyloctanoic acid
IUPAC Traditional name
4-methyloctanoic acid
Synonyms
4-Methyloctanoic acid
(±)-4-METHYLOCTANOIC ACID
(±)-4-Methyloctanoic acid
4-Methyloctanoic acid
4-甲基辛酸
(±)-4-甲基辛酸
CAS Number
54947-74-9
EC Number
259-404-2
MDL Number
MFCD00051938
Beilstein Number
1755426
PubChem SID
24901789
160971174
PubChem CID
62089
FEMA ID
3575
Council of Europe Number
11926
Flavis Number
8.063

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.2290454  H Acceptors
H Donor LogD (pH = 5.5) 2.5299878 
LogD (pH = 7.4) 0.831796  Log P 2.9870524 
Molar Refractivity 44.8242 cm3 Polarizability 17.8164 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Boiling Point
120-122°C/2mm expand Show data source
149 °C/22 mmHg(lit.) expand Show data source
272°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
113 °C expand Show data source
235.4 °F expand Show data source
Density
0.91 g/ml expand Show data source
0.91 g/mL at 25 °C(lit.) expand Show data source
0.910 expand Show data source
Refractive Index
1.4335 expand Show data source
n20/D 1.433(lit.) expand Show data source
Organoleptic
cheese; musty; green; mossy; plastic; waxy; meaty expand Show data source
European Hazard Symbols
Corrosive Corrosive (C) expand Show data source
UN Number
3265 expand Show data source
UN3265 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
1 expand Show data source
Hazard Class
8 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
34 expand Show data source
Safety Statements
26-36/37/39-45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H314 expand Show data source
H314-H318 expand Show data source
GHS Precautionary statements
P260-P303+P361+P353-P305+P351+P338-P301+P330+P331-P405-P501A expand Show data source
P280-P305 + P351 + P338-P310 expand Show data source
Personal Protective Equipment
Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 3265 8/PG 3 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3(CH2)3CH(CH3)CH2CH2CO2H expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02155614 external link
1 ml = approx. 0.91 g
Sigma Aldrich - W357502 external link
Biochem/physiol Actions
Odor at 1.0% PG
Taste at 10 ppm
Other Notes
Natural occurrence: Cooked mutton and lamb.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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