Basic information
- Standard SMILES
COC(=O)CCc1ccc(O)cc1- InChIKey
XRAMJHXWXCMGJM-UHFFFAOYSA-N- Molecular formula
- C10H12O3
- Average molar mass
- 180.2 g/mol
- Monoisotopic mass
- 180.07864424
Names & identifiers
- Preferred name
- Benzenepropanoic acid, 4-hydroxy-, methyl ester
- IUPAC
- methyl 3-(4-hydroxyphenyl)propanoate
- English name
- Methyl 3-(4-hydroxyphenyl)propionate
- Molecular formula
- C10H12O3
- Molecular weight
- 180.2
Names & synonyms
Methyl 3-(4-hydroxyphenyl)propionate5597-50-2Methyl 3-(4-hydroxyphenyl)propanoateBenzenepropanoic acid, 4-hydroxy-, methyl esterWAT13AU7XB4-Hydroxybenzenepropanoic acid methyl esterCHEBI:176565DTXSID90204550methyl 3-[4-hydroxyphenyl)propionateRefChem:814889DTXCID20127041623-567-1
Show more names
4-hydroxy-benzenepropanoic acid methyl esterMethyl p-hydroxyphenylpropionateEsmolol Impurity 11 HClMethyl 4-hydroxyphenylpropionateMethyl 3-(4-hydroxyphenyl)propiotep-Dihydrocoumaric acid methyl ester
MFCD000715773-(4-Hydroxyphenyl)propionic Acid Methyl EsterMethyl p-hydroxyhydrocinnamateHydrocinnamic acid, p-hydroxy-, methyl esterMethyl 3-(p-hydroxyphenyl)propionateMethyl 4-hydroxyhydrocinnamate3-(4-hydroxyphenyl)propanoic acid methyl esterMethyl3-(4-hydroxyphenyl)propionate
Database identifiers
- CAS
5597-50-2- PubChem CID
- 79706
- DTXSID
DTXSID90204550- ChEMBL
CHEMBL445197- ChEBI
CHEBI:176565- UNII
- WAT13AU7XB
- EC Number
- 623-567-1
- Nikkaji
- J101.862K
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 46.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 4
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 160
Experimental & physicochemical properties
Kovats Retention Index1595.2
Physicochemical properties
- Melting point
- 39 · 39-41 °C (lit.)
- Boiling point
- 108 °C/11 · 108 °C/11 mmHg (lit.)
- Density
- 1.1272 · 1.1272 (rough estimate)
- refractive index
- 1.516 · 1.5160 (estimate)
- Flash point
- 230 °F · >230 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Soluble in chloroform and methanol.
- form
- Powder
- pka
- 9.89 · 9.89±0.15(Predicted)
- color
- White transparent
- InChI
- 1S/C10H12O3/c1-13-10(12)7-4-8-2-5-9(11)6-3-8/h2-3,5-6,11H,4,7H2,1H3
- InChIKey
- XRAMJHXWXCMGJM-UHFFFAOYSA-N
- SMILES
- COC(=O)CCc1ccc(O)cc1
- CAS DataBase Reference
- 5597 · 5597-50-2(CAS DataBase Reference)
- FDA UNII
- 13 AU7XB · WAT13AU7XB
- NIST Chemistry Reference
- 4 · Benzenepropanoic acid, 4-hydroxy-, methyl ester(5597-50-2)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H319-H335
- Precautionary statements
- 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
- target organs
- Respiratory system
- PPE
- 95 · dust mask type N95 (US), Eyeshields, Gloves
- Hazard Codes
- Xi
- Risk Statements
- 36 · 36/37/38
- Safety Statements
- 26 · 26-37/39
- WGK Germany
- 3 · 3
- HS Code
- 29181990 · 29181990
- Storage Class
- 11 · 11 - Combustible Solids
- Hazard Classifications
- 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 29181990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
UsesMethyl 3-(4-hydroxyphenyl)propionate may be used in the enzymatic coupling of saccharides to protein.
General DescriptionMethyl 3-(4-hydroxyphenyl)propionate is reported to be responsible for biological nitrification inhibition in sorghum (Sorghum bicolor).
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers50 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
合肥翰刚医药科技有限公司+8618062405514 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
韶远科技（上海）有限公司021-50795510 4000665055 · [email protected]
Syntechem Co.,Ltd[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
阿法埃莎（中国）化学有限公司400-6106006 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
石家庄斯迪亚诺精细化工有限公司0311-89250318 13582355795 · [email protected]
上海瀚鸿科技股份有限公司021-54306202 13764082696 · [email protected]
上海相辉医药科技有限公司13761987713 · [email protected]
凯试(上海)科技有限公司021-50135380 · [email protected]
上海攀鸿化工科技有限公司021-56491756 13512199871 · [email protected]
武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]
山东西亚化学有限公司13355009207 13355009207 · [email protected]
四川库利南科技有限公司400-1166-196 18981987031 · [email protected]
天津希恩思生化科技有限公司400 638 7771 · [email protected]
上海思域化工科技有限公司86-21-34053660 · [email protected]
赛默飞世尔科技（中国）有限公司800-810-5118 · [email protected]
江苏艾康生物医药研发有限公司025-66113011 13913916777 · [email protected]
TCI AMERICA800-4238616 · [email protected]
TOKYO CHEMICAL INDUSTRY CO., LTD.03-36680489 · [email protected]
TCI Europe320-37350700 · [email protected]
深圳振强药物研发有限公司0755-66853366 13670046396 · [email protected]
上海睿升化工科技有限公司+86-021-50935922
上海汇凯化学科技有限公司021-61995394 18916691159 · [email protected]
上海将来实业股份有限公司400-0066400 13621662912 · [email protected]
HBCChem, Inc.+1-510-219-6317 · [email protected]
美岚实业（上海）有限公司021-58958189 · [email protected]
广拓化学（上海）有限公司021-60899189-8001 18918189673 · [email protected]
雷丁试剂0510-85629785 18013409632 · [email protected]
湖南华腾制药有限公司400-8592883 · [email protected]
天津安浩生物科技有限公司[email protected]
上海麦克林生化科技股份有限公司15221275939 15221275939 · [email protected]
上海洽凡生化科技有限公司+86-021-61654350 · [email protected]
上海嵩爰化工科技有限公司010-1234567 18521000990 · [email protected]
上海有朋化工有限公司021-69005955 13701776567 · [email protected]
北京海力扬化学科技有限公司13718199399 · [email protected]
北京欣赛维化学科技有限公司010-56218822 13717722232 · [email protected]
四川海诺威科技有限公司13708085536 13708085536 · [email protected]
上海凯赛化工有限公司021-33516722 13701817765 · [email protected]
上海彤源化工有限公司021-021-69182866 13701855675 · [email protected]
北京华扬致成科技有限公司13716033033 · [email protected]
上海蓝润化学有限公司021-69515658 ; 69515628 13701998368 · [email protected]
上海容立化学科技有限公司021-69992220 13701886816 · [email protected]
上海康拓化工有限公司021-69185552 13701777608 · [email protected]
Sigma-Aldrich西格玛奥德里奇(上海)贸易有限公司021-61415566 800-8193336 · [email protected]
AN PharmaTech Co Ltd86(21)68097365 · [email protected]
Additional notes
DefinitionChEBI: Methyl 3-(4-hydroxyphenyl)propionate is a methyl ester resulting from the formal condensation of the carboxy group of phloretic acid with methanol. It is a nitrification inhibitor and a plant growth regulator. It has a role as a nitrification inhibitor and a plant growth regulator. It is a member of phenols and a methyl ester. It is functionally related to a phloretic acid.
Related reactions
141 records
Linked notes
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