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141-12-8 molecular structure
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(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate

ChemBase ID: 148178
Molecular Formular: C12H20O2
Molecular Mass: 196.286
Monoisotopic Mass: 196.14632988
SMILES and InChIs

SMILES:
CC(=CCC/C(=C\COC(=O)C)/C)C
Canonical SMILES:
C/C(=C/COC(=O)C)/CCC=C(C)C
InChI:
InChI=1S/C12H20O2/c1-10(2)6-5-7-11(3)8-9-14-12(4)13/h6,8H,5,7,9H2,1-4H3/b11-8-
InChIKey:
HIGQPQRQIQDZMP-FLIBITNWSA-N

Cite this record

CBID:148178 http://www.chembase.cn/molecule-148178.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-3,7-dimethylocta-2,6-dien-1-yl acetate
IUPAC Traditional name
neryl acetate
Synonyms
cis-3,7-Dimethyl-2,6-octadien-1-yl acetate
Neryl acetate
cis-3,7-Dimethyl-2,6-octadien-1-yl acetate
(Z)-3,7-Dimethylocta-2,6-dien-1-yl acetate
橙花醇乙酸酯
顺-3,7-二甲基-2,6-辛二烯-1-醇乙酸酯
顺-3,7-二甲基-2,6-辛二烯-1-醇乙酸酯
CAS Number
141-12-8
EC Number
205-459-2
MDL Number
MFCD00063205
Beilstein Number
1722814
PubChem SID
24850160
162242355
PubChem CID
1549025

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 1549025 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.9435086  LogD (pH = 7.4) 2.9435086 
Log P 2.9435086  Molar Refractivity 60.3336 cm3
Polarizability 23.118528 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
134 °C/25 mmHg(lit.) expand Show data source
Flash Point
210.2 °F expand Show data source
99 °C expand Show data source
Density
0.91 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.460(lit.) expand Show data source
RTECS
RG5921000 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
Impurities
1-2% geranyl acetate expand Show data source
Linear Formula
CH3CO2CH2CH=C(CH3)CH2CH2CH=C(CH3)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 166243 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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