IngredientID 13228

Butylacetat

C6H12O2

Relationship Network

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Herb: 8Ingredient: 1Target: 4Links: 12

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 13228
Core Entity Id: 17870
Source Entity Count: 1
Preferred Name: Butylacetat
Name En
Pubchem Id: 31272
Smiles Canonical: CCCCCC(=O)[O-]
Molecular Formula: C6H12O2
Molecular Weight: 116.1600
Inchikey: DKPFZGUDAPQIHT-UHFFFAOYSA-N
Inchi: InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3
Isomeric Smiles: CCCCOC(=O)C
Cas Id: 123-86-4
Ob Score: 42.6510
Mol Logp: 1.3496
Num H Donors: 0
Num H Acceptors: 2
Num Rotatable Bonds: 3
Drug Likeness: 0.4110
Polar Surface Area
Molecular Volume
Alogp

Names

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

Name

Butylacetat

Role

Molecule_name

Source

SymMap_v2

Preferred

Yes

Name

Butyl acetate

Role

preferred

Source

ETCM_v2

Preferred

Yes

Name

Butyl acetate

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Butyl acetate

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Butylacetat

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Butylacetat

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Butylacetat

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Butylacetat

Role

preferred

Source

SymMap_v2

Preferred

Yes

Name

Caproate;Butyl acetate

Role

preferred

Source

TCMBank

Preferred

Yes

Name

1-Butyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

1-Butyl acetate

Role

alias

Source

TCMBank

Preferred

Name

1-Butyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

123-86-4

Role

alias

Source

HERB_v2

Preferred

Name

123-86-4

Role

alias

Source

TCMBank

Preferred

Name

123-86-4

Role

alias

Source

itcmdb_public

Preferred

Name

270687_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

287725_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

33201_RIEDEL

Role

alias

Source

TCMBank

Preferred

Name

4-02-00-00143 (Beilstein Handbook Reference)

Role

alias

Source

TCMBank

Preferred

Name

402842_SIAL

Role

alias

Source

TCMBank

Preferred

Name

442666U_SUPELCO

Role

alias

Source

TCMBank

Preferred

Name

45860_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

496162_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

537454_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

73285_FLUKA

Role

alias

Source

TCMBank

Preferred

Name

AI3-00406

Role

alias

Source

TCMBank

Preferred

Name

Acetate de butyle

Role

alias

Source

TCMBank

Preferred

Name

Acetate de butyle [French]

Role

alias

Source

TCMBank

Preferred

Name

Acetic Acid Butyl Ester

Role

alias

Source

itcmdb_public

Preferred

Name

Acetic acid n-butyl ester

Role

alias

Source

TCMBank

Preferred

Name

Acetic acid, butyl ester

Role

alias

Source

HERB_v2

Preferred

Name

BRN 1741921

Role

alias

Source

TCMBank

Preferred

Name

Butile (acetati di) [Italian]

Role

alias

Source

TCMBank

Preferred

Name

Butile(acetati di)

Role

alias

Source

TCMBank

Preferred

Name

Butyl acetate

Role

alias

Source

HERB_v2

Preferred

Name

Butyl acetate

Role

alias

Source

itcmdb_public

Preferred

Name

Butyl acetate

Role

alias

Source

TCMBank

Preferred

Name

Butyl acetate, n-

Role

alias

Source

TCMBank

Preferred

Name

Butyl ethanoate

Role

alias

Source

itcmdb_public

Preferred

Name

Butyl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

Butyl ethanoate

Role

alias

Source

HERB_v2

Preferred

Name

Butylacetat

Role

alias

Source

itcmdb_public

Preferred

Name

Butylacetat

Role

alias

Source

HERB_v2

Preferred

Name

Butylacetat [German]

Role

alias

Source

TCMBank

Preferred

Name

Butylacetaten [Dutch]

Role

alias

Source

TCMBank

Preferred

Name

Butyle (acetate de) [French]

Role

alias

Source

TCMBank

Preferred

Name

Butyle(acetate de)

Role

alias

Source

TCMBank

Preferred

Name

Butylester kyseliny octove [Czech]

Role

alias

Source

TCMBank

Preferred

Name

C12304

Role

alias

Source

TCMBank

Preferred

Name

CCRIS 2287

Role

alias

Source

TCMBank

Preferred

Name

EINECS 204-658-1

Role

alias

Source

TCMBank

Preferred

Name

HSDB 152

Role

alias

Source

TCMBank

Preferred

Name

InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H

Role

alias

Source

TCMBank

Preferred

Name

LS-684

Role

alias

Source

TCMBank

Preferred

Name

N-BUTYL ACETATE

Role

alias

Source

HERB_v2

Preferred

Name

N-BUTYL ACETATE

Role

alias

Source

itcmdb_public

Preferred

Name

NCGC00091573-01

Role

alias

Source

TCMBank

Preferred

Name

NSC9298

Role

alias

Source

TCMBank

Preferred

Name

Octan n-butylu

Role

alias

Source

TCMBank

Preferred

Name

Octan n-butylu [Polish]

Role

alias

Source

TCMBank

Preferred

Name

W217409_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

W217417_ALDRICH

Role

alias

Source

TCMBank

Preferred

Name

WLN: 4OV1

Role

alias

Source

TCMBank

Preferred

Name

ZINC01699905

Role

alias

Source

TCMBank

Preferred

Name

acetic acid butyl ester

Role

alias

Source

TCMBank

Preferred

Name

n-Butyl acetate (natural)

Role

alias

Source

TCMBank

Preferred

Name

n-Butyl acetate [UN1123] [Flammable liquid]

Role

alias

Source

TCMBank

Preferred

Name

n-Butyl ethanoate

Role

alias

Source

HERB_v2

Preferred

Name

n-Butyl ethanoate

Role

alias

Source

TCMBank

Preferred

Name

n-Butyl ethanoate

Role

alias

Source

itcmdb_public

Preferred

Name

n-Butylacetate

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

Butyl acetateCaproate;Butyl acetate1-Butyl acetate123-86-4270687_ALDRICH287725_ALDRICH33201_RIEDEL4-02-00-00143 (Beilstein Handbook Reference)402842_SIAL442666U_SUPELCO45860_FLUKA496162_ALDRICH537454_ALDRICH73285_FLUKAAI3-00406Acetate de butyleAcetate de butyle [French]Acetic Acid Butyl EsterAcetic acid n-butyl esterAcetic acid, butyl esterBRN 1741921Butile (acetati di) [Italian]Butile(acetati di)Butyl acetate, n-Butyl ethanoateButylacetat [German]Butylacetaten [Dutch]Butyle (acetate de) [French]Butyle(acetate de)Butylester kyseliny octove [Czech]C12304CCRIS 2287EINECS 204-658-1HSDB 152InChI=1/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2HLS-684N-BUTYL ACETATENCGC00091573-01NSC9298Octan n-butyluOctan n-butylu [Polish]W217409_ALDRICHW217417_ALDRICHWLN: 4OV1ZINC01699905n-Butyl acetate (natural)n-Butyl acetate [UN1123] [Flammable liquid]n-Butyl ethanoaten-Butylacetate

Cross References

Trusted external identifiers retained for this final record.

Cas

123-86-4

Herb

HBIN019106HBIN019107

Npass

NPC332988NPC3693

Tcmid

32975

Tcmsp

MOL000871

Sym Map

SMIT03380

Pub Chem

31272

Tcmbank

TCMBANKIN027691TCMBANKIN060838

Etcm Ingredient

Butyl acetate

Itcmdb Generated

ITX-INGREDIENT-B96B52AE2DCA

Attributes

Merged source attributes and domain-specific metadata.

Type

Other ingredients

In Ch I

InChI=1S/C6H12O2/c1-3-4-5-8-6(2)7/h3-5H2,1-2H3

Mol Wt

116.16

Cas Id

123-86-4

Smiles

CCCCCC(=O)[O-]CCCCOC(=O)C

Mol Log P

1.3496

Version

v1,v2

In Ch Ikey

DKPFZGUDAPQIHT-UHFFFAOYSA-N

Ob Score

42.65142.6510767842.651077

Suppress

Num Hdonors

Drug Likeness

0.411

Num Hacceptors

Isomeric Smiles

CCCCOC(=O)C

Molecule Weight

116.18

Canonical Smiles

CCCCOC(=O)C

Herb Alias Names

Butyl acetateN-BUTYL ACETATE123-86-4Acetic acid, butyl esterButyl ethanoate1-Butyl acetateAcetic Acid Butyl Estern-Butylacetaten-Butyl ethanoate

Molecular Weight

116.080

Molecular Weight

115.15 g/mol116.16

Molecular Formula

C6H12O2

Molecular Formula

C6H11O2-C6H12O2

Molecular Formula

C6H12O2

Num Rotatable Bonds

Fda Maximum Daily Dose (Fdamdd)

0.015

Quantitative Estimate Of Drug Likeness（Qed）

0.411