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458-35-5 molecular structure
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4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol

ChemBase ID: 82114
Molecular Formular: C10H12O3
Molecular Mass: 180.20048
Monoisotopic Mass: 180.07864424
SMILES and InChIs

SMILES:
O(c1c(ccc(c1)/C=C/CO)O)C
Canonical SMILES:
OC/C=C/c1ccc(c(c1)OC)O
InChI:
InChI=1S/C10H12O3/c1-13-10-7-8(3-2-6-11)4-5-9(10)12/h2-5,7,11-12H,6H2,1H3
InChIKey:
JMFRWRFFLBVWSI-UHFFFAOYSA-N

Cite this record

CBID:82114 http://www.chembase.cn/molecule-82114.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol
4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenol
IUPAC Traditional name
4-(3-hydroxyprop-1-en-1-yl)-2-methoxyphenol
coniferyl alcohol
Synonyms
4-Hydroxy-3-methoxycinnamyl alcohol
3-(4-Hydroxy-3-methoxyphenyl)prop-2-en-1-ol
Coniferyl alcohol
4-(3-Hydroxyprop-1-en-1-yl)-2-methoxyphenol
3-(4-Hydroxy-3-methoxyphenyl)-2-propen-1-ol
Coniferol
Coniferyl alcohol
Coniferyl alcohol
3-(4-羟基-3-甲氧基苯基)-2-丙烯-1-醇
4-羟基-3-甲氧基肉桂醇
松柏醇
松酒
CAS Number
458-35-5
EC Number
207-277-9
MDL Number
MFCD00002922
Beilstein Number
2048961
Merck Index
142504
PubChem SID
24856760
24853400
162069233
PubChem CID
1549095
CHEBI ID
17745
CHEMBL
501870
Chemspider ID
1266063
Wikipedia Title
Coniferyl_alcohol

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.977738  H Acceptors
H Donor LogD (pH = 5.5) 1.3545607 
LogD (pH = 7.4) 1.3534359  Log P 1.3545752 
Molar Refractivity 51.6366 cm3 Polarizability 19.425085 Å3
Polar Surface Area 49.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
74 °C expand Show data source
75-76°C expand Show data source
75-80 °C expand Show data source
75-80 °C(lit.) expand Show data source
75-80°C expand Show data source
Boiling Point
163-165 °C/3 mmHg(lit.) expand Show data source
163-165°C/3mm expand Show data source
163–165 °C expand Show data source
163-165°C/3mm expand Show data source
Storage Warning
Irritant/Light Sensitive/Air Sensitive/Hygroscopic/Store under Argon/Store at -20°C 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
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97.0% (GC) expand Show data source
98% expand Show data source
Grade
purum expand Show data source
Linear Formula
HOC6H3(OCH3)CH=CHCH2OH expand Show data source
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 223735 external link
Packaging
1 g in glass bottle
100 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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