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122-97-4 molecular structure
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3-phenylpropan-1-ol

ChemBase ID: 108494
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
OCCCc1ccccc1
Canonical SMILES:
OCCCc1ccccc1
InChI:
InChI=1S/C9H12O/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6,10H,4,7-8H2
InChIKey:
VAJVDSVGBWFCLW-UHFFFAOYSA-N

Cite this record

CBID:108494 http://www.chembase.cn/molecule-108494.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-phenylpropan-1-ol
IUPAC Traditional name
phenylpropanol
Synonyms
3-Phenylpropyl alcohol
Hydrocinnamyl alcohol
3-Phenyl-1-propanol
HYDROCINNAMYL ALCOHOL
3-苯丙醇
氢化肉桂醇
3-苯基-1-丙醇
CAS Number
122-97-4
EC Number
204-587-6
MDL Number
MFCD00002950
Beilstein Number
1857542
PubChem SID
24901373
24848481
162094690
PubChem CID
31234
FEMA ID
2885
Council of Europe Number
80
Flavis Number
2.031

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.963386  H Acceptors
H Donor LogD (pH = 5.5) 1.9391259 
LogD (pH = 7.4) 1.9391259  Log P 1.9391259 
Molar Refractivity 42.2299 cm3 Polarizability 16.412066 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
-18 °C(lit.) expand Show data source
-18°C expand Show data source
Boiling Point
119-121 °C/12 mmHg(lit.) expand Show data source
235°C expand Show data source
Flash Point
109°C(228°F) expand Show data source
120 °C expand Show data source
248 °F expand Show data source
Density
1.001 g/mL at 20 °C(lit.) expand Show data source
1.004 expand Show data source
Refractive Index
1.5260 expand Show data source
n20/D 1.526(lit.) expand Show data source
Organoleptic
balsam; hyacinth; floral; sweet expand Show data source
RTECS
UB8970000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
Regulation Compliance
FCC expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
NI expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5(CH2)3OH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207589 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W288500 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
5, 10 kg in poly drum
Application
Preservative in cosmetics - This alcohol a natural fragrance with antimicrobial properties against bacteria and molds. It is used in combination with Heliotropin or Piperonal as a preservative for cosmetic products.
This alcohol or its ester derivatives are used as fragrance component in fresh flower compositions, like lilac, hyacinth, and lily of the valley because of the balsamic odor character.
Sigma Aldrich - 140856 external link
Packaging
1 kg in glass bottle
50, 250 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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