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81703-94-8 molecular structure
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methyl (2Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate

ChemBase ID: 137826
Molecular Formular: C9H14O4
Molecular Mass: 186.20506
Monoisotopic Mass: 186.08920893
SMILES and InChIs

SMILES:
CC1(OC[C@@H](O1)/C=C\C(=O)OC)C
Canonical SMILES:
COC(=O)/C=C\[C@H]1COC(O1)(C)C
InChI:
InChI=1S/C9H14O4/c1-9(2)12-6-7(13-9)4-5-8(10)11-3/h4-5,7H,6H2,1-3H3/b5-4-/t7-/m0/s1
InChIKey:
VXZZSPHSNBVYHV-MJSGSUOKSA-N

Cite this record

CBID:137826 http://www.chembase.cn/molecule-137826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (2Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
IUPAC Traditional name
methyl (2Z)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]prop-2-enoate
Synonyms
Methyl (S)-(+)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-cis-2-propenoate
(S)-(+)-3-(2,2-二甲基-1,3-二氧戊环-4-基)-顺-2-丙烯酸甲酯
CAS Number
81703-94-8
MDL Number
MFCD00075399
PubChem SID
162232087
24861521
PubChem CID
10012651

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10012651 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.0901282  LogD (pH = 7.4) 1.0901282 
Log P 1.0901282  Molar Refractivity 47.6782 cm3
Polarizability 18.541636 Å3 Polar Surface Area 44.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Boiling Point
60-62 °C/0.2 mmHg(lit.) expand Show data source
Flash Point
203 °F expand Show data source
95 °C expand Show data source
Density
1.067 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.449(lit.) expand Show data source
Optical Rotation
[α]20/D +118°, c = 18 in chloroform expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Purity
85% expand Show data source
Empirical Formula (Hill Notation)
C9H14O4 expand Show data source
Classification
Derivatives & analogs of Natural Compounds expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 347698 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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