IngredientID 1703

2-butyl-4-hydroxyanisole

C11H16O2

Relationship Network

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Herb: 7Ingredient: 1Target: 12Links: 19

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 1703
Core Entity Id: 5082
Source Entity Count: 1
Preferred Name: 2-butyl-4-hydroxyanisole
Name En
Pubchem Id: 8456
Smiles Canonical: CC(C)(C)C1=C(C=CC(=C1)OC)O
Molecular Formula: C11H16O2
Molecular Weight: 180.2470
Inchikey: MRBKEAMVRSLQPH-UHFFFAOYSA-N
Inchi: InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3
Isomeric Smiles: CC(C)(C)C1=C(C=CC(=C1)OC)O
Cas Id: 1341-82-8
Ob Score: 66.4645
Mol Logp: 2.6983
Num H Donors: 1
Num H Acceptors: 2
Num Rotatable Bonds: 1
Drug Likeness: 0.7200
Polar Surface Area
Molecular Volume
Alogp

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

2-Butyl-4-Hydroxyanisole

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

2-Butyl-4-Hydroxyanisole

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

2-Butyl-4-hydroxyanisole

Role

preferred

Source

TCMBank

Preferred

Yes

Name

2-Butyl-4-hydroxyanisole

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

2-butyl-4-hydroxyanisole

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

2-butyl-4-hydroxyanisole

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

121-00-6

Role

alias

Source

TCMBank

Preferred

Name

121-00-6

Role

alias

Source

HERB_v2

Preferred

Name

121-00-6

Role

alias

Source

itcmdb_public

Preferred

Name

1341-82-8

Role

alias

Source

TCMBank

Preferred

Name

2(3)-tert-Butyl-4-hydroxyanisole

Role

alias

Source

TCMBank

Preferred

Name

2-(1,1-Dimethylethyl)-4-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

2-(tert-butyl)-4-methoxyphenol

Role

alias

Source

itcmdb_public

Preferred

Name

2-tert-Butyl-4-methoxyphenol

Role

alias

Source

HERB_v2

Preferred

Name

2-tert-butyl-4-methoxy-phenol

Role

alias

Source

TCMBank

Preferred

Name

20021_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

25013-16-5

Role

alias

Source

itcmdb_public

Preferred

Name

25013-16-5

Role

alias

Source

HERB_v2

Preferred

Name

25013-16-5

Role

alias

Source

TCMBank

Preferred

Name

3-BHA

Role

alias

Source

HERB_v2

Preferred

Name

3-BHA

Role

alias

Source

TCMBank

Preferred

Name

3-BHA

Role

alias

Source

itcmdb_public

Preferred

Name

3-T-BUTYL-4-HYDROXYANISOLE

Role

alias

Source

HERB_v2

Preferred

Name

3-T-BUTYL-4-HYDROXYANISOLE

Role

alias

Source

TCMBank

Preferred

Name

3-T-BUTYL-4-HYDROXYANISOLE

Role

alias

Source

itcmdb_public

Preferred

Name

3-tert-Butyl-4-hydroxyanisole

Role

alias

Source

HERB_v2

Preferred

Name

3-tert-Butyl-4-hydroxyanisole

Role

alias

Source

TCMBank

Preferred

Name

3-tert-Butyl-4-hydroxyanisole

Role

alias

Source

itcmdb_public

Preferred

Name

3-tert-Butyl-p-hydroxyanisole

Role

alias

Source

HERB_v2

Preferred

Name

3-tert-Butyl-p-hydroxyanisole

Role

alias

Source

itcmdb_public

Preferred

Name

4-Hydroxy-3-tert-butylanisole

Role

alias

Source

HERB_v2

Preferred

Name

4-Hydroxy-3-tert-butylanisole

Role

alias

Source

itcmdb_public

Preferred

Name

4-Methoxy-2-tert-butylphenol

Role

alias

Source

TCMBank

Preferred

Name

921-00-6

Role

alias

Source

TCMBank

Preferred

Name

96175_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

BENZENE,1-TERT.BUTYL,2-HYDROXY,5-METHOXY

Role

alias

Source

TCMBank

Preferred

Name

BRN 1867499

Role

alias

Source

TCMBank

Preferred

Name

Butylated hydroxyanisole (BHA)

Role

alias

Source

TCMBank

Preferred

Name

Butylated hydroxyanisole I (D)

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 3746

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-442-7

Role

alias

Source

TCMBank

Preferred

Name

EU-0072133

Role

alias

Source

TCMBank

Preferred

Name

HSDB 2750

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H

Role

alias

Source

TCMBank

Preferred

Name

LS-1065

Role

alias

Source

TCMBank

Preferred

Name

MLS000069623

Role

alias

Source

TCMBank

Preferred

Name

NCGC00159405-02

Role

alias

Source

TCMBank

Preferred

Name

NCGC00159405-03

Role

alias

Source

TCMBank

Preferred

Name

Phenol, (1,1-dimethylethyl)-4-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

Phenol, 2-(1,1-dimethylethyl)-4-methoxy-

Role

alias

Source

HERB_v2

Preferred

Name

Phenol, 2-(1,1-dimethylethyl)-4-methoxy-

Role

alias

Source

itcmdb_public

Preferred

Name

Phenol, 2-tert-butyl-4-methoxy-

Role

alias

Source

TCMBank

Preferred

Name

SMR000058171

Role

alias

Source

TCMBank

Preferred

Name

ST5189822

Role

alias

Source

TCMBank

Preferred

Name

ZINC00001080

Role

alias

Source

TCMBank

Preferred

Name

Bha

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

bha

Role

preferred

Source

TCMBank

Preferred

Yes

Aliases

Additional names normalized into the restored final schema.

121-00-61341-82-82(3)-tert-Butyl-4-hydroxyanisole2-(1,1-Dimethylethyl)-4-methoxy-phenol2-(tert-butyl)-4-methoxyphenol2-tert-Butyl-4-methoxyphenol2-tert-butyl-4-methoxy-phenol20021_FLUKA25013-16-53-BHA3-T-BUTYL-4-HYDROXYANISOLE3-tert-Butyl-4-hydroxyanisole3-tert-Butyl-p-hydroxyanisole4-Hydroxy-3-tert-butylanisole4-Methoxy-2-tert-butylphenol921-00-696175_FLUKABENZENE,1-TERT.BUTYL,2-HYDROXY,5-METHOXYBRN 1867499Butylated hydroxyanisole (BHA)Butylated hydroxyanisole I (D)CCRIS 3746EINECS 204-442-7EU-0072133HSDB 2750InChI=1/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4HLS-1065MLS000069623NCGC00159405-02NCGC00159405-03Phenol, (1,1-dimethylethyl)-4-methoxy-Phenol, 2-(1,1-dimethylethyl)-4-methoxy-Phenol, 2-tert-butyl-4-methoxy-SMR000058171ST5189822ZINC00001080Bha

Cross References

Trusted external identifiers retained for this final record.

Cas

1341-82-825013-16-5

Herb

HBIN005428HBIN018386

Npass

NPC275627

Tcmsp

MOL007331

Sym Map

SMIT08789

Tcm Id

6227

Pub Chem

8456

Tcmbank

TCMBANKIN030300TCMBANKIN006206

Etcm Ingredient

2-Butyl-4-hydroxyanisole

Itcmdb Generated

ITX-INGREDIENT-DD2DF7318ADC

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C11H16O2/c1-11(2,3)9-7-8(13-4)5-6-10(9)12/h5-7,12H,1-4H3

Mol Wt

180.247

Cas Id

1341-82-8

Smiles

CC(C)(C)C1=C(C=CC(=C1)OC)O

Mol Log P

2.698300000000001

Version

v1,v2

In Ch Ikey

MRBKEAMVRSLQPH-UHFFFAOYSA-N

Ob Score

66.46453966.4645394966.465

Suppress

Num Hdonors

Drug Likeness

0.72

Num Hacceptors

Isomeric Smiles

CC(C)(C)C1=C(C=CC(=C1)OC)O

Molecule Weight

180.27

Canonical Smiles

CC(C)(C)C1=C(C=CC(=C1)OC)O

Herb Alias Names

2-tert-Butyl-4-methoxyphenol3-tert-Butyl-4-hydroxyanisole121-00-625013-16-54-Hydroxy-3-tert-butylanisole2-(tert-butyl)-4-methoxyphenol3-BHA3-T-BUTYL-4-HYDROXYANISOLE3-tert-Butyl-p-hydroxyanisolePhenol, 2-(1,1-dimethylethyl)-4-methoxy-

Molecular Weight

180.120

Molecular Weight

180.24

Molecular Formula

C11H16O2

Molecular Formula

C11H16O2

Molecular Formula

C11H16O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.292

Quantitative Estimate Of Drug Likeness（Qed）

0.720