CAS 83851-38-1|methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate|Leukotriene A3 methyl ester|methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]but...

Molecular Formula

C₂₁H₃₄O₃

Molecular Mass

334.49286

Exact Mass

334.25079495

InChI

InChI=1S/C21H34O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-16-19-20(24-19)17-15-18-21(22)23-2/h10-14,16,19-20H,3-9,15,17-18H2,1-2H3/b11-10-,13-12+,16-14+/t19-,20-/m0/s1

InChIKey

YOAQIJHBMIIBJM-NLAMMTFYSA-N

Canonic Smiles

CCCCCCCC/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)OC

Isomeric Smiles

CCCCCCCC/C=C\C=C\C=C\[C@H]1[C@@H](O1)CCCC(=O)OC

JChem

H Acceptors

H Donor

LogD (pH = 5.5)

5.9509754

LogD (pH = 7.4)

5.9509754

Log P

5.9509754

Molar Refractivity

102.9734

Polarizability

39.421677

Polar Surface Area

38.83

Rotatable Bonds

Lipinski's Rule of Five

false

Academic Data

Commercial Catalog

IUPAC name

methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate

Synonyms

Leukotriene A3 methyl ester

IUPAC Traditional name

methyl 4-[(2S,3S)-3-[(1E,3E,5Z)-tetradeca-1,3,5-trien-1-yl]oxiran-2-yl]butanoate

MDL Number

PubChem SID

CAS Number

PubChem CID

RID/ADR

UN 1208 3/PG 2

Safety Statements

16-36/37-61-62

GHS Pictograms

Flammable gases, category 1

Flammable aerosols, categories 1,2

Flammable liquids, categories 1,2,3

Self-reactive substances and mixtures, Types B,C,D,E,F

Pyrophoric liquids, category 1

Pyrophoric solids, category 1

Self-heating substances and mixtures

Substances and mixtures, which in contact with water, emit flammable gases, categories 1,2,3

Organic peroxides, Types B,C,D,E,F

Respiratory sensitization, category 1

Germ cell mutagenicity, categories 1A,1B,2

Carcinogenicity, categories 1A,1B,2

Reproductive toxicity, categories 1A,1B,2

Specific Target Organ Toxicity – Single exposure, categories 1,2

Specific Target Organ Toxicity – Repeated exposure, categories 1,2

Aspiration Hazard, category 1

Hazardous to the aquatic environment

Acute hazard, category1

Chronic hazard, categories 1,2

Acute toxicity (oral, dermal, inhalation), category 4

Skin irritation, category 2

Eye irritation, category 2

Skin sensitisation, category 1

Specific Target Organ Toxicity – Single exposure, category 3

P210-P261-P273-P281-P301+P310-P331

11-38-48/20-51/53-62-65-67

Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter