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502-47-6 molecular structure
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3,7-dimethyloct-6-enoic acid

ChemBase ID: 119852
Molecular Formular: C10H18O2
Molecular Mass: 170.24872
Monoisotopic Mass: 170.13067982
SMILES and InChIs

SMILES:
C(=O)(CC(CCC=C(C)C)C)O
Canonical SMILES:
CC(CC(=O)O)CCC=C(C)C
InChI:
InChI=1S/C10H18O2/c1-8(2)5-4-6-9(3)7-10(11)12/h5,9H,4,6-7H2,1-3H3,(H,11,12)
InChIKey:
GJWSUKYXUMVMGX-UHFFFAOYSA-N

Cite this record

CBID:119852 http://www.chembase.cn/molecule-119852.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,7-dimethyloct-6-enoic acid
IUPAC Traditional name
citronellic acid
Synonyms
3,7-dimethyloct-6-enoic acid
Citronellic acid
3,7-Dimethyl-6-octenoic acid
Citronellic acid
3,7-Dimethyl-6-octenoic acid
香茅酸
3,7-二甲基-6-辛酸
香茅酸
3,7-二甲基-6-辛烯酸
CAS Number
502-47-6
EC Number
207-939-7
MDL Number
MFCD00002728
PubChem SID
162107944
24858122
24901486
PubChem CID
10402
FEMA ID
3142
Council of Europe Number
616
Flavis Number
8.036

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 5.189657  H Acceptors
H Donor LogD (pH = 5.5) 2.3854024 
LogD (pH = 7.4) 0.6758265  Log P 2.8684921 
Molar Refractivity 50.2228 cm3 Polarizability 19.414877 Å3
Polar Surface Area 37.3 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
121-122 °C/1 mmHg(lit.) expand Show data source
121-122°C/1mm 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
0.923 expand Show data source
0.923 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.4535 expand Show data source
n20/D 1.454(lit.) expand Show data source
Organoleptic
fatty; smoky expand Show data source
RTECS
RH3230000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2810 expand Show data source
UN2810 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
21-36/37/38 expand Show data source
21-38 expand Show data source
Safety Statements
26-36/37-60 expand Show data source
36/37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H311-H315 expand Show data source
H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P312 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 2810 6.1/PG 3 expand Show data source
Purity
≥94% expand Show data source
94% expand Show data source
98% expand Show data source
Grade
NI expand Show data source
Linear Formula
(CH3)2C=CHCH2CH2CH(CH3)CH2CO2H expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 303429 external link
Packaging
25, 100 mL in glass bottle
Sigma Aldrich - W314218 external link
Packaging
1 kg in poly bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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