Home > Compound List > Compound details
105-13-5 molecular structure
click picture or here to close

(4-methoxyphenyl)methanol

ChemBase ID: 78360
Molecular Formular: C8H10O2
Molecular Mass: 138.1638
Monoisotopic Mass: 138.06807956
SMILES and InChIs

SMILES:
O(c1ccc(cc1)CO)C
Canonical SMILES:
OCc1ccc(cc1)OC
InChI:
InChI=1S/C8H10O2/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChIKey:
MSHFRERJPWKJFX-UHFFFAOYSA-N

Cite this record

CBID:78360 http://www.chembase.cn/molecule-78360.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-methoxyphenyl)methanol
IUPAC Traditional name
P-methoxybenzyl alcohol
Synonyms
(4-methoxyphenyl)methanol
ANISYL ALCOHOL
Anisyl alcohol
p-Anisyl alcohol
4-Methoxybenzyl alcohol 98%
4-Methoxybenzyl alcohol
4-Methoxybenzyl alcohol
Anis alcohol
Anise alcohol
p-ANISYL ALCOHOL
4-Methoxyphenylmethanol
4-甲氧基苄醇
对甲氧基苄醇
对甲氧基苄醇
对茴香醇
茴香醇
4-甲氧基苄醇
CAS Number
105-13-5
EC Number
203-273-6
MDL Number
MFCD00004653
Beilstein Number
636654
Merck Index
14604
PubChem SID
24900860
162043129
24848301
24900859
24883578
PubChem CID
7738
FEMA ID
2099
Council of Europe Number
66
Flavis Number
2.128

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.022862  H Acceptors
H Donor LogD (pH = 5.5) 1.0482248 
LogD (pH = 7.4) 1.0482248  Log P 1.0482248 
Molar Refractivity 39.3371 cm3 Polarizability 15.297958 Å3
Polar Surface Area 29.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
22-25 °C(lit.) expand Show data source
22-25°C expand Show data source
22-25°C expand Show data source
Boiling Point
258-260°C expand Show data source
259 °C(lit.) expand Show data source
259°C expand Show data source
Flash Point
110°C expand Show data source
113 °C expand Show data source
113°C(235°F) expand Show data source
235.4 °F expand Show data source
Density
1.108 expand Show data source
1.110 expand Show data source
1.113 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.5450 expand Show data source
n20/D 1.544(lit.) expand Show data source
Organoleptic
caramel; chocolate; hyacinth; floral; fruity; sweet; vanilla expand Show data source
honey; floral; sweet; vanilla expand Show data source
Storage Warning
Harmful/Irritant/Corrosive expand Show data source
RTECS
DO8925000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
1 expand Show data source
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:36/37/39 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
Warning expand Show data source
GHS Hazard statements
H301-H315-H319-H335 expand Show data source
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A expand Show data source
P261-P305 + P351 + P338 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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
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
≥98.0% (GC) expand Show data source
98% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
Kosher expand Show data source
natural expand Show data source
NI expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
CH3OC6H4CH2OH expand Show data source
Classification
Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02150381 external link
Used for preparation of p-methoxy-benzyl-protected amino acids
MP Biomedicals - 05210707 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - W209910 external link
General description
Natural Occurrence: Anise, honey, bourbon, vanilla.
Packaging
1 kg in glass bottle
1 sample in glass bottle
100 g in glass bottle
5 kg in poly drum
Sigma Aldrich - W209902 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
10, 25 kg in poly drum
Sigma Aldrich - 136905 external link
Packaging
5, 100, 500 g in glass bottle
Sigma Aldrich - 64840 external link
Other Notes
Provides temporary protection of the anomeric OH-group in carbohydrates1

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Carboxyl protection agent giving the 4-methoxybenzyl (PMB; 4-methoxyphenylmethyl; MPM) ester, e.g. by reaction with the 4-nitrophenyl ester. The group is stable to 0.5N HCl in MeOH which readily cleaves Boc groups, but can be removed by TFA, leaving Cbz-groups unaffected: Austr. J. Chem., 21, 2543 (1968). For cleavage using AcOH at 90o, see: Synth. Commun., 24, 1151 (1994). For cleavage with Cerium(III) chloride heptahydrate, A12947, in the presence of NaI, see: J. Org. Chem., 64, 5696 (1999). See Appendix 6.
  • • Has also been used, in the presence of TFA, to protect thiols: Tetrahedron Lett., 35, 1631 (1994). Cleavage is by refluxing with TFA: Bull. Chem. Soc. Jpn., 37, 433 (1964); Bioorg. Chem. Med. Lett., 3, 739 (1993), or Hg(II) salts: Chem. Pharm. Bull., 26, 1576 (1978); J. Med. Chem., 31, 2199 (1988); J. Org. Chem., 52, 4420 (1987).
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle