Benzyl (2E)-2-methylbut-2-enoate

HCID 250096
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Basic information

CAS
37526-88-8
Standard SMILES
C/C=C(\C)C(=O)OCc1ccccc1
InChIKey
QRGSTISKDZCDHV-XCVCLJGOSA-N
Molecular formula
C12H14O2
Average molar mass
190.242 g/mol
Monoisotopic mass
190.09937969

Names & identifiers

Preferred name
Benzyl (2E)-2-methylbut-2-enoate
IUPAC
Benzyl (2E)-2-methylbut-2-enoate
English name
Benzyl tiglate
Molecular formula
C12H14O2
Molecular weight
190.24

Names & synonyms

FEMA 3330Benzyl tiglate(E)-benzyl tiglateBenzyl Tiglate >Benzyl-2-methylcrotonatTIGLIC ACID BENZYL ESTERbenzyl 2-methylcrotonateBenzyl Tiglate USP/EP/BPBENZYL 2-METHYL-2-BUTENOATE-Benzyl 2-methylbut-2-enoate

Database identifiers

CAS
37526-88-8、67674-41-3
PubChem CID
250096
DTXSID
DTXSID3047130
ChEMBL
CHEMBL3186295
ChEBI
CHEBI:187225
UNII
67UEP899RR
EC Number
253-544-8、266-880-5
Nikkaji
J184.208K、J333.293D

Properties

Physicochemical properties

Boiling point
139 °C9 · 139 °C9 mm Hg(lit.)
Density
1.031 g/mL · 1.031 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.522(lit.)
FEMA
3330 · 3330 | BENZYL TRANS-2-METHYL-2-BUTENOATE
FLAVIS Number
9.494 · 09.494 | Benzyl 2-methylcrotonate
Flash point
230 °F · >230 °F

Safety & regulation

Safety data

wgk
2
tsca
TSCA listed
hs_code
29161900
risk_code
36/37/38
Signal word
Warning
Symbol(GHS)
GHS07

Chemistry & industry

Applications · 2 items

OccurrenceReported found in clove bud and rose apple (Syz. jambos Alston).

UsesTiglic Acid Benzyl Ester is found as one of the Geranium essential oils, and essential oil and solvent extracts of Iris planifolia (Mill) from Algeria, possessing antibacterial activity. It is also the starting material in the synthesis of (S)-α-Acetolactic Acid (A163805).

Preparation methods

PreparationBy direct esterification of tiglic acid with benzyl alcohol under azeotropic conditions.

Upstream & downstream products

Suppliers59 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]
Hebei Chuanghai Biotechnology Co., Ltd+86-17732866630 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
上海仲因实业有限公司2537653158 16621191650 · [email protected]

Additional notes

DefinitionChEBI: Benzyl trans-2-methyl-2-butenoate is a carboxylic ester. It is functionally related to a benzyl alcohol.

Related reactions

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Compound notes

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