UCSF

ZINC00897443

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
October 3rd, 2005 7 No

Popular Name: Tiglic acid Tiglic acid

Find On: PubMed — Wikipedia — Google

CAS Numbers: 13201-46-2 , 565-63-9 , 80-59-1

Other Names:

(2E)-2-Methyl-2-butenoate;(2E)-2-Methyl-2-butenoic acid;(E)-2,3-Dimethylacrylate;(E)-2,3-Dimethylacrylic acid;(E)-2-methyl-2-Butenoate;(E)-2-methyl-2-Butenoic acid;(E)-2-methyl-Crotonate;(E)-2-methyl-Crotonic acid;(E)-2-Methylcrotonate;(E)-2-Methylcrotoni

(2E)-2-methylbut-2-enoic acid; (E)-2,3-Dimethylacrylic acid; 2-Butenoic acid, 2-methyl-, (E)-; 2-butenoic acid, 2-methyl-, (2E)-; 2-methyl-2-butenoic acid; 2-methylbut-2-enoic acid; Crotonic acid, 2-methyl-, (E)-; Tiglic acid; alpha,beta-dimethyl acrylic

(E)-2,3-Dimethylacrylic acid; (E)-2,3-dimethylacrylic acid; (E)-2-methylbut-2-enoic acid; (E)-2-methylcrotonic acid; Tiglic acid; Tiglinsaeure; methyl methacrylic acid; trans-2,3-dimethylacrylic acid; trans-2-methyl-2-butenoic acid; trans-2-methylcrotonic

(E)-2,3-Dimethylacrylic acid; (E)-2-Methyl-2-butenoic acid; (E)-2-Methylbut-2-enoic acid; (E)-2-Methylcrotonic acid; 2,3-Dimethylacrylic acid, (E)-; 2-Butenoic acid, 2-methyl-, (2E)-; 2-Butenoic acid, 2-methyl-, (E)-; 2-Methyl-2-butenoic acid, (E)-; AI3-3

(E)-2,3-Dimethylacrylic acid; 80-59-1; C08279; Tiglic acid

(E)-2-Methyl-2-butenoic acid

2,3-dimethylacrylic acid; 2-methyl-2-butenoic acid; 2-methylcrotonic acid; alpha-methylcrotonic acid; methylmethacrylic acid; tiglic acid

2-methyl-2E-butenoic acid

2-methylbut-2-enoic acid

alpha,beta-dimethyl acrylic acid; 2-Methyl-2-butenoic acid; (E)-2-methyl-Crotonic acid

Angelic Acid

angelicacid

CPD-7077; tiglate; tiglic acid

MFCD00002654

MFCD00066864

Tiglic Acid [80-59-1]; (trans-2-Methyl-2-heptenoic acid)

Tiglic acid, 98+%

TIGLIC ACID; [80-59-1]

Tiglicacid

trans-2,3-Dimethylacrylic acid

trans-2,3-Dimethylacrylic acid, 98%

Download: MOL2 SDF SMILES Flexibase

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Vendors

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 1.00 3.08 -49.33 0 2 -1 40 99.109 1 ↓

Vendor Notes

Note Type Comments Provided By
Boiling_Point 198-199? Alfa-Aesar
Boiling_Point 198-199° Alfa-Aesar
BP [°C] 198.4 Acros Organics
Mp [°C] 61 - 65 Acros Organics
MP 61-64 °C(lit.) Indofine
Melting_Point 62-66? Alfa-Aesar
Melting_Point 62-66° Alfa-Aesar
MP 64 TCI
BP 82 / 8 TCI
purity 9.500000000000000e+001 Enamine Building Blocks Enamine Building Blocks
Purity 95% Fluorochem
Hazard C: Corrosive Acros Organics
Patent Database Links EP1057808; EP1745791; EP1862461 ChEBI
H phrase H300: Fatal if swallowed Acros Organics
H phrase H314: Causes severe skin burns and eye damage Acros Organics
P phrase P280: Wear protective gloves/protective clothing/eye protection/face protection; P305 + P351 + P338: IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing Acros Organics
P phrase P301 + P310: IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician Acros Organics
R phrase R34: Causes burns. Acros Organics
R phrase R36/37/38: Irritating to eyes, respiratory system and skin. Acros Organics
S phrase S24/25: Avoid contact with skin and eyes. Acros Organics
Hazard XI: Irritant Acros Organics

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Analogs ( Draw Identity 99% 90% 80% 70% )

No pre-computed analogs available. Try a structural similarity search.