1,3-Dimethoxybenzene

HCID 9025CAS 151-10-0
Substructure searchFind similar structures

Basic information

Standard SMILES
COc1cccc(OC)c1
InChIKey
DPZNOMCNRMUKPS-UHFFFAOYSA-N
Molecular formula
C8H10O2
Average molar mass
138.16 g/mol
Monoisotopic mass
138.06807956

Overview

1,3-Dimethoxybenzene is a member of methoxybenzenes.

Names & identifiers

Preferred name
1,3-Dimethoxybenzene
IUPAC
1,3-dimethoxybenzene
English name
1,3-Dimethoxybenzene
Molecular formula
C8H10O2
Molecular weight
138.16

Names & synonyms

1,3-Dimethoxybenzene151-10-0Resorcinol dimethyl etherBenzene, 1,3-dimethoxy-M-DIMETHOXYBENZENE3-MethoxyanisoleBenzene, m-dimethoxy-Dimethyl resorcinolDimethylether resorcinoluFEMA No. 2385DTXSID20470602694Z07HQY
Show more names
FEMA 2385phenylene ether1,3-methoxybenzenelM-xylylene etherDimethylresorinol
meta-dimethoxybenzeneNSC-8699DTXCID0027060RefChem:72695205-783-4DimethylresorcinolMethoxyanisole, m-m-Methoxyanisole

Database identifiers

CAS
151-10-0
PubChem CID
9025
DTXSID
DTXSID2047060
ChEMBL
CHEMBL2252486
ChEBI
CHEBI:89853
UNII
2694Z07HQY
EC Number
205-783-4
Nikkaji
J5.861K

Properties

Computed structural properties

XLogP
2.2
Topological polar surface area
18.5 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
2
Rotatable bonds
2
Heavy atoms
10

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Ethers, Other
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
FragrancesFragrance Ingredient (m-Dimethoxybenzene) -> IFRA transparency List
LogP2.21
Food AdditivesFLAVORING AGENT OR ADJUVANT -> FDA Substance added to food
Density · 2 items

1.053-1.057

1.0521 @25 °C

Physicochemical properties

Melting point
-52 °C · -52°C
Boiling point
85 · 85-87 °C7 mm Hg(lit.)
Density
1.055 g/mL · 1.055 g/mL at 25 °C(lit.)
refractive index
20 · n20/D 1.524(lit.)
FEMA
2385 · 2385 | M-DIMETHOXYBENZENE
FLAVIS Number
4.016 · 04.016 | 1,3-Dimethoxybenzene

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 97.5% (268 of 275) of all reports.

Not Classified

Aggregated GHS information provided per 275 reports by companies from 4 notifications to the ECHA C&L Inventory.

Warning

H227: Combustible liquid [Warning Flammable liquids]

P210, P280, P370+P378, P403, and P501 (click each P-code to see the statement)

Hazard information

Regulatory Information · 4 items

Chemical: Benzene, 1,3-dimethoxy-

Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)

Status: Active Update: 27-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/19544

Benzene, 1,3-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

Causes somnolence, tremor, and ataxia in intraperitoneal lethal-dose studies of mice (LD50 = 900 mg/kg); [RTECS] Safe when used as a flavoring agent in food; [JECFA] A mild skin and eye irritant; Harmful by skin absorption; [Alfa Aesar MSDS] See Anisole and Hydroquinone dimethyl ether.

Hazard Classes and Categories · 2 items

Not Classified

Flammable liquids - Category 4

Safety & protection

Protective Action Criteria (PAC) · 3 items

3.0 [mg/m3]

32 [mg/m3]

190 [mg/m3]

Safety data

PPE
Eyeshields, Gloves, multi-purpose combination respirator cartridge (US)
wgk
2
tsca
TSCA listed
rtecs
CZ6474000
ridadr
NA 1993 / PGIII
hs_code
29093090

Chemistry & industry

Pharmacology

Cellular LocationsCytoplasm

Uses & manufacturing

UsesUsed as a flavoring agent; [FDA]
Use Classification · 6 items

Fragrance Ingredients

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavoring Agents -> JECFA Flavorings Index

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

Flavouring Agent -> FLAVOURING_AGENT -> JECFA Functional Classes

General Manufacturing InformationBenzene, 1,3-dimethoxy-: ACTIVE
Applications · 4 items

Description1,3-Dimethoxybenzene, also known as dimethyl resorcinol or 3-methoxyanisole, belongs to the class of organic compounds known as dimethoxybenzenes. These organic aromatic compounds contain a monocyclic benzene moiety carrying two methoxy groups. 1,3-Dimethoxybenzene has been used in the synthesis of novel oxathiane spiroketal donors. It forms pi- and O-ylidic complexes with dichlorocarbene (CCl(2)).

OccurrenceReported found in Gruyere de Comte, blue cheeses, filberts and cognac

Uses1,3-Dimethoxybenzene is used for the preparation of oxathiane spiroketal donors. It is also used for the formation of pi- and O-ylidic complexes with dichlorocarbene. Further, it acts as a flavoring agent.

General Description1,3-Dimethoxybenzene can be used as a flavoring agent in the food industry. It is reported to be found in the volatiles of port wine and Roquefort cheese.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
INTATRADE GmbH+49 3493/605464 · [email protected]

Additional notes

DefinitionChEBI: 1,3-Dimethoxybenzene is a member of methoxybenzenes.

Related reactions

172 records
New reaction record

Linked notes

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