Results for:
PubChem ID: 1183

4-hydroxy-3-methoxybenzaldehyde

Mass-Spectra

Compound Details

Synonymous names
Methylprotocatechuic aldehyde
methyl-Protocatechualdehyde
Methylprotcatechuic aldehyde
Vanillaldehyde
Vanillinum
MWOOGOJBHIARFG-UHFFFAOYSA-N
Oleoresin vanilla
vaniline
Vanilla oleoresin
Vanillic aldehyde
vanillin
Vanilline
Lioxin
Vanilin
Vanilla
m-Methoxy-p-hydroxybenzaldehyde
p-Hydroxy-m-methoxybenzaldehyde
Zimco
Nat.Vanillin
Protocatechualdehyde 3-methyl ether
Protocatechualdehyde, methyl-
Vanillin sodium salt
oleo-Resins vanilla
p-Vanillin
AC1L1AWT
ACMC-1BURM
oleo-Resins vanilla-bean
3-Methoxy-4-hydroxybenzaldehyde
4-hydroxy 3-methoxybenzaldehyde
4-Hydroxy-3-methoxybenzaldehyde
4-Hydroxy-5-methoxybenzaldehyde
4-Hydroxy-m-anisaldehyde
AC1Q46AX
AC1Q46AY
V55
SCHEMBL1213
Vanillin (natural)
GTPL6412
KSC174M1D
Vanillin [USAN]
2-Methoxy-4-formylphenol
3-methoxy-4-hydroxy benzaldehyde
3-methoxy-4-hydroxy benzoaldehyde
3-methoxy-4-hydroxy-benzaldehyde
4-Formyl-2-methoxyphenol
4-hydroxy-3-methoxy benzaldehyde
4-Hydroxy-3-methoxy-benzaldehyde
4-Hydroxy-3-methoxybenzaldehyde(Vanilline)
4-HYDROXY,3-METHOXY-BENZALDEHYDE
CHEMBL13883
Vanilla oleoresin (vanilla SPP)
Vanillin (NF)
Vanillin [NF]
CTK0H4611
HMDB12308
SGCUT00016
Vanillin, European Pharmacopoeia (EP) Reference Standard
BIDD:ER0330
LS-645
NSC15351
NSC48383
RP21590
4-hydroxy-3-methoxy-Benzaldehyde-5-chlorovanillin
A19444
bmse000343
bmse000597
bmse010006
C00755
CCRIS 2687
CHI530446X
D00091
HMS3651D20
HSDB 1027
Vanillin, pharmaceutical secondary standard; traceable to USP and PhEur
Vanillin, TraceCERT(R), certified reference material
Vanillin, United States Pharmacopeia (USP) Reference Standard
3-Methoxy-4-hydroxybenzaldehyde (vanillin)
4-hydroxy-3-methoxybenzaldehyde (vanillin)
BBL011956
BT000171
DNC006146
DTXSID0021969
LS-2459
MP-2189
NSC403658
OR025126
OR156068
OR208949
OR239517
SBB000108
ST052001
STK199262
CHEBI:18346
DSSTox_CID_1969
m-Anisaldehyde, 4-hydroxy-
Resins, oleo-, vanilla
UNII-CHI530446X
Vanillin Melting Point Standard, United States Pharmacopeia (USP) Reference Standard
Vanillin-(methoxy-13C)
ZINC2567933
AB1002192
AC-10370
AJ-41510
AK-32997
AN-22843
ANW-17588
AT-15565
BP-10602
BR-32997
CJ-09814
DSSTox_GSID_21969
NSC 15351
NSC-15351
NSC-48383
SC-19021
ST2411457
Vanillin, tested according to Ph.Eur.
WLN: VHR DQ CO1
BB_NC-2264
BDBM50177405
DSSTox_RID_76433
MFCD00006942
Resins, oleo-, vanilla-bean
ZINC02567933
AI3-00093
AM20060497
Benzaldehyde, 4-hydroxy-3-methoxy-
DB-003805
KB-192660
NSC-403658
RTR-003490
to_000089
TR-003490
VANILLA, OLEORESIN (VANILLA SPP.)
AKOS000118929
I01-5977
Q-100102
BRN 0472792
FEMA No. 3107
FT-0618639
MLS002303069
SMR000156285
Vanillin melting point standard, pharmaceutical secondary standard; traceable to USP, Melting range approximately 82??C
Vanillin, ReagentPlus(R), 99%
NCI60_001085
Tox21_113534
Tox21_201925
Tox21_300352
vanillin (3-methoxy-4-hydroxy- benzaldehyde)
121-33-5
F2190-0587
Vanillin, >=97%, FCC, FG
Vanillin, 99% 100g
Vanillin, JIS special grade, >=98.0%
8014-42-4
MCULE-1294709490
NCGC00091645-01
NCGC00091645-02
NCGC00091645-03
NCGC00091645-04
NCGC00091645-05
NCGC00091645-07
NCGC00254468-01
NCGC00259474-01
Vanillin, Vetec(TM) reagent grade, 98%
CAS-121-33-5
EINECS 204-465-2
Vanillin, puriss., 99.5%
52447-63-9
Tox21_113534_1
Vanillin, natural, >=97%, FCC, FG
3450-EP2287158A1
3450-EP2295424A1
3450-EP2295426A1
3450-EP2295427A1
3450-EP2301934A1
3450-EP2311821A1
3450-EP2311824A1
3450-EP2316831A1
3450-EP2374783A1
3450-EP2377841A1
MolPort-000-165-443
4-hydroxy-3-methoxybenzaldehyde (ACD/Name 4.0)
AC-907/21098004
132287-EP2284157A1
132287-EP2295418A1
Unavailable - See ASDI_CatNo 500011369
4-08-00-01763 (Beilstein Handbook Reference)
Mettler-Toledo Calibration substance ME 51143093, Vanillin, traceable to primary standards (LGC)
InChI=1/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H
Microorganism:

Yes

IUPAC name4-hydroxy-3-methoxybenzaldehyde
SMILESCOC1=C(C=CC(=C1)C=O)O
InchiInChI=1S/C8H8O3/c1-11-8-4-6(5-9)2-3-7(8)10/h2-5,10H,1H3
FormulaC8H8O3
PubChem ID1183
Molweight152.149
LogP1.22
Atoms19
Bonds19
H-bond Acceptor3
H-bond Donor1
Chemical ClassificationAldehydes carboxylic acids alcohols benzenoids ethers

mVOC Specific Details

Volatilization
The Henry's Law constant for vanillin for the neutral species is estimated as 2.1X10-9 atm-cu m/mole(SRC) derived from its vapor pressure, 1.18X10-4 mm Hg(1), and water solubility, 1.102X10+4 mg/L(2). This Henry's Law constant indicates that vanillin is expected to be essentially nonvolatile from water surfaces(3). Vanillin is not expected to volatilize from dry soil surfaces(SRC) based upon its vapor pressure(1).
Literature: (1) Yaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994) (2) Yalkowsky SH et al; Handbook of Aqueous Solubility Data. 2nd ed. Boca Raton, FL: CRC Press p. 480 (2010) (3) Lyman WJ et al; Handbook of Chemical Property Estimation Methods. Washington, DC: Amer Chem Soc pp. 15-1 to 15-29 (1990)
Soil Adsorption
Using a structure estimation method based on molecular connectivity indices(1), the Koc of vanillin can be estimated to be 10(SRC). According to a classification scheme(2), this estimated Koc value suggests that vanillin is expected to have very high mobility in soil. The pKa of vanillin is 7.4(3), indicating that this compound will partially exist in anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(4).
Literature: (1) US EPA; Estimation Program Interface (EPI) Suite. Ver. 4.1. Nov, 2012. Available from, as of June 16, 2015: http://www.epa.gov/oppt/exposure/pubs/episuitedl.htm (2) Swann RL et al; Res Rev 85: 17-28 (1983) (3) Serjeant EP, Dempsey B; Ionisation constants of organic acids in aqueous solution. IUPAC Chem Data Ser No.23. New York, NY: Pergamon pp. 989 (1979) (4) Doucette WJ; pp. 141-188 in Handbook of Property Estimation Methods for Chemicals. Boethling RS, Mackay D, eds. Boca Raton, FL: Lewis Publ (2000)
Vapor Pressure
PressureReference
1.18X10-4 mm Hg at 25 deg CYaws CL; Handbook of Vapor Pressure. Vol 3: C8-C28 Compounds. Houston, TX: Gulf Pub Co (1994)
MS-Links
1D-NMR-Links

Microorganisms emitting the compound
KingdomSpeciesBiological FunctionOrigin/HabitatReference
FungiInonotus ObliquusnaKoreaKim et al., 2008
Method
KingdomSpeciesGrowth MediumApplied MethodVerification
FungiInonotus ObliquusnaHPLCYes