p-Pentoxybenzaldehyde

HCID 79815

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 5736-91-4
Standard SMILES: CCCCCOc1ccc(C=O)cc1
InChIKey: YAPVGSXODFOBBR-UHFFFAOYSA-N
Molecular formula: C12H16O2
Average molar mass: 192.25 g/mol
Monoisotopic mass: 192.11502975

Names & identifiers

Preferred name: p-Pentoxybenzaldehyde
IUPAC: 4-pentoxybenzaldehyde
English name: 4-N-PENTYLOXYBENZALDEHYDE
Molecular formula: C12H16O2
Molecular weight: 192.25

Names & synonyms

4-(Pentyloxy)benzaldehyde5736-91-44-PentoxybenzaldehydeBenzaldehyde, 4-(pentyloxy)-Benzaldehyde, p-(pentyloxy)-p-(Pentyloxy)benzaldehydep-PentoxybenzaldehydePL312YEG7FEINECS 227-250-5NSC 69105NSC-691054-N-PENTOXYBENZALDEHYDE

Show more names

FR-0786NSC69105SBB008032ZINC01695467AKOS BBS-000032774-amoxybenzaldehyde

AI3-05786DTXSID5063994RefChem:858159DTXCID9042207227-250-54-Amyloxybenzaldehydep-Pentyloxybenzaldehyde4-n-Pentyloxybenzaldehyde

Database identifiers

CAS: 5736-91-4
PubChem CID: 79815
DTXSID: DTXSID5063994
UNII: PL312YEG7F
EC Number: 227-250-5
Nikkaji: J141.716I

Properties

Computed structural properties

XLogP: 3.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 6
Heavy atoms: 14
Formal charge: 0
Complexity: 148

Physicochemical properties

Boiling point: 144 · 144-147°C 1mm
Density: 1 · 1,019 g/cm3
Flash point: 144 · 144-147°C/1mm
refractive index: 1.534 · 1.5340
storage temp.: 2 · 2-8°C, stored under nitrogen
form: clear liquid
color: Colorless to Light yellow to Light orange
Specific Gravity: 1.019 · 1.019
Sensitive: Air Sensitive
BRN: 642040 · 642040
InChI: InChI=1S/C12H16O2/c1-2-3-4-9-14-12-7-5-11(10-13)6-8-12/h5-8,10H,2-4,9H2,1H3
InChIKey: YAPVGSXODFOBBR-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(OCCCCC)C=C1
CAS DataBase Reference: 5736 · 5736-91-4(CAS DataBase Reference)
FDA UNII: 312 YEG7F · PL312YEG7F
EPA Substance Registry System: 4 · Benzaldehyde, 4-(pentyloxy)- (5736-91-4)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P280-P301+P312-P302+P352-P305+P351+P338
Hazard Codes: Xi
Safety Statements: 24 · 24/25
TSCA: TSCA listed
HS Code: 2912.49 · 2912.49.2600
HazardClass: IRRITANT

Safety & regulation

Safety data

tsca: TSCA listed
hs_code: 2912.49.2600
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
hazard_class: IRRITANT
Hazard statements: H302-H315-H319-H335
Precautionary statements: P261-P280-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzaldehyde, 4-(pentyloxy)-: INACTIVE

Applications

Uses4-n-Pentyloxybenzaldehyde is an organic aldehyde compound primarily employed in the field of organic synthesis for the preparation of other heterocyclic compounds.

Upstream & downstream products

Upstream raw materials

Benzene, 1-(chloromethyl)-4-(pentyloxy)-(PENTYLOXY)BENZENE 1-Iodopentane 4-Hydroxybenzaldehyde Potassium hydroxide Ethanol 1-Chloropentane Hexamethylenetetramine 1-Bromopentane

Downstream products

4-(N-PENTYLOXY)BROMOBENZENE 1-Eth-1-ynyl-4-(pentyloxy)benzene

Suppliers89 total

梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]

南京世洲生物科技有限公司025-85560043 15850508050 · [email protected]

郑州阿尔法化工有限公司+86-18530059196 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

盐城通铭生物科技有限公司15195160625 · [email protected]

Related reactions

4 records

New reaction record

HRID 92376As reactantTraining data from https://doi.org/10.1039/C8SC04228D (2/10)

HRID 452063As reactantuspto-grants-2013_07

HRID 706272As reactantuspto-grants-2015_11

HRID 1872397As reactantuspto-grants-2000_08

Compound notes

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