Basic information
- CAS
13201-46-2- Standard SMILES
C/C=C(/C)C(=O)O- InChIKey
UIERETOOQGIECD-ARJAWSKDSA-N- Molecular formula
- C5H8O2
- Average molar mass
- 100.12 g/mol
- Monoisotopic mass
- 100.0524295
Overview
Angelic acid is the (Z)-isomer of 2-methylbut-2-enoic acid. It is found in plant species of the family Apiaceae. It has a role as a plant metabolite. It is functionally related to an isocrotonic acid.
Names & identifiers
- Preferred name
- 2,3-Dimethylacrylic acid, (Z)-
- IUPAC
- (Z)-2-methylbut-2-enoic acid
- English name
- ANGELIC ACID
- Molecular formula
- C5H8O2
- Molecular weight
- 100.12
Names & synonyms
Angelic acid(2Z)-2-methylbut-2-enoic acidcis-2-Methyl-2-butenoic acid2-Butenoic acid, 2-methyl-, (Z)-2-butenoic acid, 2-methyl-, (2Z)-(Z)-2-methylcrotonic acid2-methyl-2Z-butenoic acidAngelicasaeureAngelikasaeureacide angeliqueacido angelicocis-2-dimethylcrotonic acid
Show more names
(Z)-2-METHYL-2-BUTENOIC ACIDsumbulic acid(Z)-2-methylbut-2-enoic acidAngelic anhyAngelicasαure(Z)-tiglic acidANGELIC ACID(RG)
Crotonic acid, 2-methyl-, (Z)-UNII-54U4ZPB36F54U4ZPB36FZ-2-methylcrotonic acidEINECS 209-284-2NSC 96885NSC-96885alpha-methylisocrotonic acid
Database identifiers
- CAS
13201-46-2、565-63-9- PubChem CID
- 643915
- DTXSID
DTXSID80897430- ChEMBL
CHEMBL55941
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 37.3 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 7
- Formal charge
- 0
- Complexity
- 103
Experimental & physicochemical properties
LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102]
SpringerMaterials PropertiesBoiling point
Solubilityslightly soluble in hot water
Boiling Point85.50 to 87.50 °C. @ 13.00 mm Hg
Melting Point45 °C
Physical DescriptionSolid
Collision Cross Section123.59 Ų [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]
Physicochemical properties
- Melting point
- 44 °C · 44°C
- Boiling point
- 96 °C · 96 °C / 12mmHg
- Density
- 1.01 · 1.010
Safety & regulation
GHS classification
GHS Classification
Danger
H290 (100%): May be corrosive to metals [Warning Corrosive to Metals]
P234, P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P390, P405, P406, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: 2-Butenoic acid, 2-methyl-, (Z)-
Other Safety InformationEvaluation - Chemicals that are unlikely to require further regulation to manage risks to environment
Hazard Classes and CategoriesMet. Corr. 1 (100%)
Safety data
- ridadr
- 3261
- hs_code
- 29161900
- risk_code
- 34
- Signal word
- Danger
- Symbol(GHS)
- GHS05
- safety_code
- 26-36/37/39
- hazard_class
- 8
- packing_group
- II
- Hazard statements
- H290-H314
- Precautionary statements
- P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501
Chemistry & industry
Pharmacology
Cellular LocationsCytoplasm
Applications
UsesFlavoring extracts.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers100 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]
Related reactions
9 records
Compound notes
Loading…